#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000429.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000429 loop_ _publ_author_name 'Llamas-Saiz, A. L.' 'Foces-Foces, C.' 'Elguero, J.' 'Molina, P.' 'Alajar\'in, M.' 'Vidal, A.' _publ_section_title ; Effect of the protonation and of the ortho substitution on the structure of aryliminophosphoranes ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1940 _journal_page_last 1945 _journal_paper_doi 10.1107/S0108270192001811 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C24 H21 N1 P1,B1 F4' _chemical_formula_sum 'C24 H21 B F4 N P' _chemical_formula_weight 441.21 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _cell_angle_alpha 90 _cell_angle_beta 100.824(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 24.6077(18) _cell_length_b 9.0071(3) _cell_length_c 10.0690(4) _cell_volume 2192.0(2) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 1.5009 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_F_000 912 _cod_data_source_file al0527.cif _cod_data_source_block al0527a _cod_original_sg_symbol_H-M 'P n' _cod_original_formula_sum 'C24 H21 B1 F4 N1 P1' _cod_database_code 2000429 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .1812(2) .6067(5) .0367(4) .0458(12) C(2) .2053(2) .5314(6) -.0571(5) .0580(15) C(3) .2313(2) .6121(9) -.1456(5) .074(2) C(4) .2340(2) .7625(9) -.1401(6) .079(2) C(5) .2090(2) .8393(7) -.0487(6) .0677(19) C(6) .1822(2) .7620(6) .0401(5) .0563(14) N(11) .1561(2) .5209(4) .1275(4) .0476(11) P(12) .13520 .58045(10) .26120 .0384(2) C(13) .1229(2) .4212(5) .3582(4) .0464(12) C(14) .0820(3) .3220(6) .3044(7) .074(2) C(15) .0711(3) .2003(8) .3787(9) .092(3) C(16) .0995(3) .1775(7) .5063(8) .084(3) C(17) .1413(3) .2746(8) .5620(6) .082(2) C(18) .1526(2) .3977(7) .4899(5) .0666(17) C(19) .1876(2) .6930(5) .3597(4) .0446(12) C(20) .2407(2) .6344(6) .3871(5) .0556(15) C(21) .2826(2) .7124(7) .4684(6) .0699(18) C(22) .2722(2) .8483(7) .5241(6) .0659(17) C(23) .2198(2) .9053(6) .4646(6) .0687(18) C(24) .1776(2) .8306(5) .4118(6) .0601(16) C(25) .0717(2) .6811(4) .2203(4) .0431(11) C(26) .0458(2) .7384(5) .3223(4) .0481(12) C(27) -.0031(2) .8163(5) .2872(5) .0550(14) C(28) -.0275(2) .8354(5) .1530(5) .0586(15) C(29) -.0025(2) .7772(6) .0522(5) .0586(15) C(30) .0471(2) .6998(5) .0849(4) .0493(13) B .0975(3) .1716(8) -.0382(8) .078(2) F(1) .1479(2) .2061(6) .0310(7) .131(2) F(2) .0669(3) .2965(8) -.0318(8) .172(3) F(3) .0760(4) .0641(9) .0202(11) .204(5) F(4) .0928(4) .128(14) -.1641(7) .191(4) C(1B) .3339(2) .3696(4) .1945(4) .0402(10) C(2B) .2855(2) .2854(5) .1669(5) .0511(13) C(3B) .2629(2) .2268(5) .2714(6) .0574(15) C(4B) .2881(2) .2503(5) .4046(5) .0589(15) C(5B) .3364(2) .3317(5) .4327(5) .0524(13) C(6B) .3593(2) .3922(4) .3287(4) .0452(11) N(11B) .35470(10) .4309(4) .0840(3) .0435(10) P(12B) .40942(4) .53585(9) .09272(10) .0343(2) C(13B) .4125(2) .6023(4) -.0714(4) .0405(11) C(14B) .4277(2) .5039(5) -.1640(4) .0543(14) C(15B) .4345(2) .5553(7) -.2897(5) .0668(18) C(16B) .4249(2) .7009(7) -.3231(5) .0712(19) C(17B) .4079(3) .799(6) -.2341(6) .0708(18) C(18B) .4017(2) .7504(5) -.1073(5) .0588(15) C(19B) .4015(2) .6917(4) .1970(4) .0415(11) C(20B) .3500(2) .7617(6) .1728(5) .0586(15) C(21B) .3427(2) .8929(6) .2372(6) .0694(18) C(22B) .3858(3) .9566(5) .3247(6) .0681(18) C(23B) .4364(2) .8870(5) .3530(5) .0607(15) C(24B) .4452(2) .7546(5) .2888(4) .0477(12) C(25B) .47100(10) .4291(4) .1505(4) .0407(10) C(26B) .5233(2) .4968(6) .1711(5) .0586(15) C(27B) .5704(2) .4079(8) .2095(5) .0704(18) C(28B) .5656(2) .2584(8) .2232(5) .077(2) C(29B) .5147(3) .1910(6) .1988(6) .0688(18) C(30B) .4666(2) .2763(5) .1620(4) .0514(13) B(B) .3229(3) .1649(6) -.1874(6) .0617(18) F(1B) .3121(2) .3123(5) -.1743(5) .1131(18) F(2B) .3565(5) .1204(8) -.0768(6) .220(5) F(3B) .2767(4) .0944(11) -.2106(14) .252(7) F(4B) .3465(2) .1333(6) -.2955(5) .116(2) H(2) .203(2) .425(7) -.062(6) .040(10) H(3) .248(3) .553(9) -.206(8) .07(2) H(4) .255(3) .834(9) -.196(8) .07(2) H(5) .209(3) .936(9) -.049(8) .06(2) H(6) .162(3) .815(7) .094(7) .05(2) H(11) .147(2) .432(6) .107(5) .020(10) H(14) .060(3) .345(8) .202(8) .06(2) H(15) .037(5) .120(15) .348(14) .14(4) H(16) .092(4) .068(11) .539(10) .09(3) H(17) .164(4) .273(10) .659(9) .08(3) H(18) .188(3) .470(9) .531(8) .06(2) H(20) .247(3) .565(8) .351(7) .04(2) H(21) .321(4) .673(10) .488(9) .08(3) H(22) .303(3) .902(7) .577(6) .040(10) H(23) .213(3) 1.000(10) .534(9) .07(2) H(24) .141(3) .878(8) .392(7) .05(2) H(26) .067(2) .720(6) .418(6) .030(10) H(27) -.021(3) .856(7) .365(7) .05(2) H(28) -.061(2) .883(6) .137(6) .030(10) H(29) -.024(4) .802(11) -.046(11) .10(3) H(30) .064(2) .645(7) .014(6) .030(10) H(2B) .268(3) .271(8) .067(7) .06(2) H(3B) .235(3) .155(8) .251(7) .05(2) H(4B) .273(2) .207(7) .484(6) .040(10) H(5B) .356(4) .361(11) .528(10) .09(3) H(6B) .392(2) .451(7) .354(6) .030(10) H(11B) .346(2) .391(7) .007(6) .040(10) H(14B) .440(2) .402(7) -.129(6) .050(10) H(15B) .441(3) .463(8) -.356(7) .06(2) H(16B) .427(4) .753(12) -.400(11) .10(3) H(17B) .402(3) .897(8) -.259(7) .05(2) H(18B) .392(3) .842(8) -.044(7) .06(2) H(20B) .317(2) .694(7) .107(6) .030(10) H(21B) .308(3) .940(8) .224(7) .05(2) H(22B) .381(3) 1.050(8) .375(7) .06(2) H(23B) .462(3) .911(8) .415(7) .05(2) H(24B) .482(2) .706(7) .315(6) .040(10) H(26B) .525(4) .603(10) .158(9) .08(3) H(27B) .605(4) .447(11) .224(10) .08(3) H(28B) .598(4) .191(10) .236(9) .08(2) H(29B) .508(4) .076(12) .198(11) .11(3) H(30B) .431(2) .232(6) .138(6) .030(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(6) C(1) N(11) 122.3(4) C(2) C(1) N(11) 117.8(4) C(2) C(1) C(6) 119.9(4) C(1) C(2) C(3) 119.2(5) C(2) C(3) C(4) 121.2(5) C(3) C(4) C(5) 120.1(6) C(4) C(5) C(6) 120.0(6) C(1) C(6) C(5) 119.5(5) C(1) N(11) P(12) 126.7(3) N(11) P(12) C(25) 112.2(2) N(11) P(12) C(19) 109.9(2) N(11) P(12) C(13) 107.5(2) C(6B) C(1B) N(11B) 122.8(4) C(2B) C(1B) N(11B) 118.4(4) C(2B) C(1B) C(6B) 118.9(4) C(1B) C(2B) C(3B) 120.4(4) C(2B) C(3B) C(4B) 120.5(4) C(3B) C(4B) C(5B) 119.5(5) C(4B) C(5B) C(6B) 120.6(4) C(1B) C(6B) C(5B) 120.2(4) C(1B) N(11B) P(12B) 126.7(3) N(11B) P(12B) C(25B) 110.2(2) N(11B) P(12B) C(19B) 107.8(2) N(11B) P(12B) C(13B) 108.9(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.384(7) C(1) C(6) 1.399(7) C(1) N(11) 1.422(6) C(2) C(3) 1.396(9) C(3) C(4) 1.357(11) C(4) C(5) 1.385(10) C(5) C(6) 1.394(8) N(11) P(12) 1.620(4) P(12) C(13) 1.793(4) P(12) C(19) 1.787(4) P(12) C(25) 1.787(4) C(1B) C(2B) 1.394(6) C(1B) C(6B) 1.393(5) C(1B) N(11B) 1.421(6) C(2B) C(3B) 1.384(8) C(3B) C(4B) 1.384(7) C(4B) C(5B) 1.379(7) C(5B) C(6B) 1.390(7) N(11B) P(12B) 1.634(4) P(12B) C(13B) 1.773(4) P(12B) C(19B) 1.785(4) P(12B) C(25B) 1.797(4) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053330