#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100873.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_2100873 loop_ _publ_author_name 'Wingert, L. M.' 'Staley, S. W.' _publ_section_title ; Molecular structure and crystal packing of 6-(p-dimethylaminophenyl)fulvene ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 789 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C14 H15 N' _chemical_formula_weight 197.2817 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.61(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.989(2) _cell_length_b 7.847(2) _cell_length_c 25.833(4) _cell_volume 2165.0(8) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_crystal_F_000 848 _[local]_cod_data_source_file gr0192.cif _[local]_cod_data_source_block gr0192a _[local]_cod_chemical_formula_sum_orig 'C14 H15 N1' _cod_original_cell_volume 2165(10) _cod_database_code 2100873 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1A .2083(2) .2013(2) .89620(10) C2A .2252(2) .2175(3) .94980(10) C3A .1316(2) .1159(3) .96730(10) C4A .0577(2) .0408(3) .92470(10) C5A .1018(2) .0874(2) .87720(10) C6A .0454(2) .0274(2) .82790(10) C7A .07450(10) .0491(2) .77630(10) C8A .1870(2) .1148(2) .76740(10) C9A .2050(2) .1345(2) .71690(10) C10A .1109(2) .0888(2) .67140(10) C11A -.0013(2) .0199(2) .68010(10) C12A -.0174(2) .0000(2) .73070(10) C13A .2361(2) .1994(4) .61220(10) C14A .0247(2) .0729(3) .57520(10) N1A .12780(10) .1083(2) .62070(10) H1A .257(2) .261(2) .8730(10) H2A .287(2) .287(3) .9720(10) H3A .124(2) .110(2) 1.0020(10) H4A -.017(2) -.041(3) .9240(10) H6A -.029(2) -.046(2) .8270(10) H8A .253(2) .146(2) .7980(10) H9A .284(2) .182(2) .7120(10) H11A -.067(2) -.010(2) .6510(10) H12A -.096(2) -.044(3) .7350(10) H131A .232(2) .196(2) .5770(10) H132A .313(2) .145(3) .6310(10) H133A .239(2) .309(4) .6240(10) H141A .054(2) .091(2) .5440(10) H142A -.046(2) .140(3) .5760(10) H143A .004(2) -.043(3) .5750(10) C1B .6924(2) .2092(2) .65380(10) C2B .6878(2) .2305(3) .60120(10) C3B .5979(2) .1094(2) .57060(10) C4B .5496(2) .0161(3) .60440(10) C5B .60510(10) .0734(2) .65920(10) C6B .5672(2) .0089(2) .70180(10) C7B .59970(10) .0513(2) .75830(10) C8B .7004(2) .1536(2) .78520(10) C9B .7214(2) .1872(2) .83890(10) C10B .64190(10) .1196(2) .86980(10) C11B .5396(2) .0191(2) .84310(10) C12B .5215(2) -.0146(2) .78960(10) C13B .7627(2) .2594(3) .95090(10) C14B .5819(2) .0702(3) .95410(10) N1B .66450(10) .1457(2) .92390(10) H1B .744(2) .276(2) .6840(10) H2B .739(2) .316(3) .5860(10) H3B .579(2) .099(2) .5320(10) H4B .488(2) -.076(3) .5970(10) H6B .501(2) -.076(2) .6930(10) H8B .756(2) .203(2) .7640(10) H9B .792(2) .257(3) .8560(10) H11B .483(2) -.030(2) .8630(10) H12B .454(2) -.089(2) .7730(10) H131B .747(2) .370(4) .9400(10) H132B .767(2) .257(3) .9870(10) H133B .838(2) .223(3) .9460(10) H141B .573(2) -.047(3) .9480(10) H142B .503(2) .117(3) .9450(10) H143B .616(2) 0.091(2) .9920(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1A C2A 1.358(3) C1A C5A 1.463(3) C2A C3A 1.455(3) C3A C4A 1.342(3) C4A C5A 1.466(3) C5A C6A 1.364(3) C6A C7A 1.451(3) C7A C8A 1.408(3) C7A C12A 1.413(3) C8A C9A 1.374(3) C9A C10A 1.417(3) C10A C11A 1.411(3) C10A N1A 1.373(2) C11A C12A 1.370(3) C13A N1A 1.449(3) C14A N1A 1.456(3) C1B C2B 1.357(3) C1B C5B 1.463(3) C2B C3B 1.463(3) C3B C4B 1.342(3) C4B C5B 1.475(3) C5B C6B 1.362(2) C6B C7B 1.456(2) C7B C8B 1.410(2) C7B C12B 1.409(2) C8B C9B 1.377(3) C9B C10B 1.419(2) C10B C11B 1.412(2) C10B N1B 1.376(2) C11B C12B 1.376(3) C13B N1B 1.446(3) C14B N1B 1.455(3)