#------------------------------------------------------------------------------ #$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $ #$Revision: 665 $ #$URL: svn://www.crystallography.net/cod/cif/2/2001989.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_2001989 loop_ _publ_author_name 'Bryant, Jnr, G. L.' 'Yakymyshyn, C. P.' 'Stewart, K. R.' _publ_section_title ; Structure of 4'-dimethylamino-4-methyl-4-azastilbenium p-toluenesulfonate hydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 350 _journal_page_last 351 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C16 H19 N2,C7 H7 O3 S1,H2 O1' _chemical_formula_sum 'C23 H28 N2 O4 S1' _chemical_formula_weight 428.5 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.34(2) _cell_angle_beta 80.30(2) _cell_angle_gamma 77.98(2) _cell_formula_units_Z 2 _cell_length_a 8.006(2) _cell_length_b 9.548(2) _cell_length_c 14.647(12) _cell_volume 1069.2 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.0175 _exptl_crystal_density_diffrn 1.330 _exptl_crystal_F_000 456 _[local]_cod_data_source_file cr0417.cif _[local]_cod_data_source_block cr0417_structure_1_of_1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) -.1823(3) .3238(3) .8589(2) .0210(10) C(2) -.3553(4) .3354(4) .9207(2) .0310(10) C(3) -.1732(4) .3398(3) .7621(2) .0230(10) C(4) -.0154(3) .3282(3) .7052(2) .0210(10) C(5) .1370(3) .2989(3) .7452(2) .0170(10) C(6) .1291(3) .2849(3) .8410(2) .0190(10) C(7) -.0301(4) .2972(3) .8972(2) .0220(10) S(1) .33810(10) .27840(10) .67160(10) .0190(10) O(1) .3281(3) .1797(2) .6082(2) .0290(10) O(2) .3519(3) .4236(2) .6222(2) .0270(10) O(3) .4683(2) .2231(2) .7332(2) .0270(10) O(4) .6834(3) .5026(2) .5680(2) .0280(10) C(8) .3694(3) -.2213(3) .7744(2) .0200(10) C(9) .2745(3) -.0953(3) .8098(2) .0200(10) C(10) .1050(3) -.0862(3) .8504(2) .0210(10) C(11) .0198(3) -.2038(3) .8579(2) .0180(10) N(1) -.1507(3) -.1938(3) .8949(2) .0230(10) C(12) -.2284(4) -.3217(3) .9141(2) .0260(10) C(13) -.2505(4) -.0597(3) .9237(2) .0290(10) C(14) .1156(3) -.3325(3) .8260(2) .0210(10) C(15) .2854(3) -.3389(3) .7850(2) .0220(10) C(16) .5436(3) -.2311(3) .7249(2) .0210(10) C(17) .6343(3) -.1236(3) .7047(2) .0200(10) C(18) .8102(3) -.1371(3) .6571(2) .0190(10) C(19) .9015(4) -.0258(3) .6539(2) .0210(10) C(20) 1.0701(4) -.0370(3) .6129(2) .0210(10) N(2) 1.1498(3) -.1545(3) .5728(2) .0210(10) C(21) 1.3318(3) -.1665(4) .5284(2) .0300(10) C(22) 1.0650(4) -.2636(3) .5723(2) .0250(10) C(23) .8978(4) -.2578(3) .6130(2) .0230(10) H(4B) .5875 .4747 .5856 .080 H(4C) .6762 .5372 .5112 .080 H(2A) -.3378 .3217 .9850 .080 H(2B) -.4235 .4293 .9056 .080 H(2C) -.4141 .2626 .9106 .080 H(3A) -.2774 .3605 .7341 .080 H(4A) -.0103 .3393 .6384 .080 H(6A) .2335 .2658 .8687 .080 H(7A) -.0344 .2873 .9639 .080 H(9A) .3302 -.0144 .8065 .080 H(10A) .0443 .0015 .8735 .080 H(12A) -.3475 -.2964 .9396 .080 H(12B) -.1689 -.3921 .9582 .080 H(12C) -.2202 -.3614 .8571 .080 H(13B) -.3665 -.0720 .9478 .080 H(13C) -.2517 .0151 .8709 .080 H(13A) -.1991 -.033 .9714 .080 H(14A) .0630 -.4161 .8331 .080 H(15A) .3477 -.4268 .7627 .080 H(16A) .5988 -.3223 .7048 .080 H(17A) .5785 -.0313 .7228 .080 H(19A) .8454 .0601 .6805 .080 H(20A) 1.1312 .0396 .6127 .080 H(21A) 1.3745 -.0821 .5343 .080 H(21B) 1.3997 -.2508 .5589 .080 H(21C) 1.3393 -.1750 .4634 .080 H(22A) 1.1237 -.3459 .5424 .080 H(23A) .8397 -.3357 .6116 .080 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.515(4) C(1) C(7) 1.384(4) C(4) C(5) 1.398(4) C(5) C(6) 1.379(4) S(1) O(2) 1.469(2) C(6) C(7) 1.390(4) C(8) C(15) 1.399(4) C(9) C(10) 1.378(4) C(11) N(1) 1.371(3) N(1) C(12) 1.449(4) C(14) C(15) 1.384(4) C(17) C(18) 1.453(4) C(18) C(23) 1.413(4) C(20) N(2) 1.345(4) N(2) C(22) 1.359(4) C(1) C(3) 1.392(4) C(3) C(4) 1.386(4) C(5) S(1) 1.774(3) S(1) O(1) 1.451(3) S(1) O(3) 1.452(2) C(8) C(9) 1.410(4) C(8) C(16) 1.452(4) C(10) C(11) 1.411(4) C(11) C(14) 1.412(4) N(1) C(13) 1.448(4) C(16) C(17) 1.343(4) C(18) C(19) 1.401(5) C(19) C(20) 1.371(4) N(2) C(21) 1.482(3) C(22) C(23) 1.365(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) C(1) C(3) 120.5(3) C(3) C(1) C(7) 118.5(2) C(3) C(4) C(5) 119.8(3) C(4) C(5) C(6) 119.7(2) C(5) S(1) O(1) 106.00(10) O(1) S(1) O(2) 112.00(10) O(1) S(1) O(3) 113.90(10) C(5) C(6) C(7) 119.8(3) C(9) C(8) C(15) 117.0(2) C(15) C(8) C(16) 119.6(3) C(9) C(10) C(11) 120.7(3) C(10) C(11) C(14) 117.9(2) C(11) N(1) C(12) 119.9(2) C(12) N(1) C(13) 119.1(2) C(8) C(15) C(14) 122.2(3) C(16) C(17) C(18) 124.6(3) C(17) C(18) C(23) 123.8(3) C(18) C(19) C(20) 121.1(3) C(20) N(2) C(21) 120.3(3) C(21) N(2) C(22) 119.1(3) C(18) C(23) C(22) 120.0(3) C(2) C(1) C(7) 121.0(3) C(1) C(3) C(4) 120.8(3) C(4) C(5) S(1) 119.3(2) S(1) C(5) C(6) 121.0(2) C(5) S(1) O(2) 105.70(10) C(5) S(1) O(3) 106.00(10) O(2) S(1) O(3) 112.50(10) C(1) C(7) C(6) 121.3(3) C(9) C(8) C(16) 123.3(3) C(8) C(9) C(10) 121.8(3) C(10) C(11) N(1) 121.1(2) N(1) C(11) C(14) 120.9(3) C(11) N(1) C(13) 120.7(3) C(11) C(14) C(15) 120.2(3) C(8) C(16) C(17) 125.6(3) C(17) C(18) C(19) 119.4(3) C(19) C(18) C(23) 116.8(2) C(19) C(20) N(2) 120.3(3) C(20) N(2) C(22) 120.6(2) N(2) C(22) C(23) 121.1(3)