#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005254.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005254 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2053 _journal_page_last 2056 _publ_section_title ; Dicyano(7,7-dimethyl-2,5-di-p-tolyl-3,4-diazabicyclo[4.1.0] hepta-2,4-dien-3-ium-3-yl)methanide and (4-Benzoyl-5,5-dimethyl-2-phenyl-1-azacyclopenta-1,3-dien-1- ium-1-yl)dicyanomethanide, Two Stable Azomethine Ylides ; _chemical_formula_sum ' C24 H22 N4' _chemical_formula_weight 366.47 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.364(1) _cell_length_b 10.457(1) _cell_length_c 11.311(2) _cell_angle_alpha 71.47(1) _cell_angle_beta 76.13(1) _cell_angle_gamma 75.27(1) _cell_volume 1000.2(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.217 _cell_measurement_temperature 170(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N3 1 -0.2143(3) 1.0398(3) .3901(3) .056(1) N5 1 -0.1556(3) .8526(3) .0884(3) .0556(2) N12 1 .2040(3) .8593(3) .1209(3) .043(1) N13 1 .1212(3) .9557(3) .1868(3) .043(1) C1 1 -.0352(4) .9529(4) .2110(4) .0438(2) C2 1 -0.1294(4) 1.0014(4) .3092(4) .0436(2) C4 1 -.0921(4) .8967(4) .1397(4) .0442(2) C6 1 .4039(4) .8643(4) .3083(4) .043(1) C7 1 .5341(4) .8669(4) .3659(4) .0555(2) C8 1 .3054(4) .7660(4) .3931(4) .0511(2) C11 1 .3494(4) .8394(4) .1028(4) .041(1) C14 1 .1799(4) 1.0404(4) .2174(4) .041(1) C15 1 .3379(4) 1.0045(4) .2280(4) .0428(2) C16 1 .4338(4) .8903(4) .1649(4) .0422(2) C21 1 .4278(4) .7639(4) .0093(4) .0411(2) C22 1 .5756(4) .6912(4) .0109(4) .045(1) C23 1 .6457(4) .6182(4) -.0772(4) .046(1) C24 1 .5748(4) .6194(4) -0.1728(4) .048(1) C25 1 .4285(4) .6966(4) -0.1775(4) .0535(2) C26 1 .3559(4) .7668(4) -.0869(4) .046(1) C27 1 .6485(4) .5394(4) -0.2677(4) .0618(2) C31 1 .0911(4) 1.1678(4) .2458(4) .042(1) C32 1 -.0032(4) 1.2627(4) .1652(4) .044(1) C33 1 -.0789(4) 1.3841(4) .1923(4) .0509(2) C34 1 -.0708(4) 1.4132(4) .3024(4) .0537(2) C35 1 .0237(4) 1.3171(4) .3821(4) .0540(2) C36 1 .1056(4) 1.1976(4) .3535(4) .044(1) C37 1 -0.1602(4) 1.5418(4) .3389(4) .0824(2) H7A 1 .597(2) .7771(7) .383(2) .077(5) H7B 1 .4958(4) .893(2) .443(1) .077(5) H7C 1 .592(2) .932(2) .3075(9) .077(5) H8A 1 .263(2) .792(1) .4702(9) .077(5) H8B 1 .3641(6) .6745(5) .412(2) .077(5) H8C 1 .227(1) .769(2) .3511(8) .077(5) H15 1 .381(3) 1.080(3) .212(3) .046(8) H16 1 .537(3) .888(3) .126(3) .046(8) H22 1 .628(3) .690(3) .091(3) .058(4) H23 1 .761(3) .565(3) -.073(3) .058(4) H25 1 .376(3) .711(4) -0.242(4) .058(4) H26 1 .246(3) .831(3) -.090(3) .058(4) H27A 1 .668(3) .6019(4) -0.3502(7) .148(9) H27B 1 .583(2) .482(2) -0.269(2) .148(9) H27C 1 .741(2) .483(3) -0.245(2) .148(9) H32 1 -.007(3) 1.244(3) .070(3) .058(4) H33 1 -0.155(3) 1.447(3) .144(3) .058(4) H35 1 .035(4) 1.329(4) .458(3) .058(4) H36 1 .185(3) 1.126(3) .415(3) .058(4) H37A 1 -.0938(6) 1.589(2) .355(3) .148(9) H37B 1 -0.233(2) 1.5170(5) .414(2) .148(9) H37C 1 -0.211(3) 1.601(2) .271(1) .148(9)