#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101062.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_2101062 loop_ _publ_author_name 'Tonogaki, M.' 'Kawata, T.' 'Ohba, S.' 'Iwata, Y.' 'Shibuya, I.' _publ_section_title ; Electron-density distribution in crystals of p-nitrobenzene derivatives ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1031 _journal_page_last 1039 _journal_paper_doi 10.1107/S0108768193005130 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C6 H6 N2 O2' _chemical_formula_sum 'C6 H6 N2 O2' _chemical_formula_weight 138.1 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 92.720(10) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.122(2) _cell_length_b 6.0276(9) _cell_length_c 8.4870(10) _cell_volume 619.42(16) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.70926 _exptl_absorpt_coefficient_mu 0.10 _exptl_crystal_density_diffrn 1.48 _cod_data_source_file as0633.cif _cod_data_source_block as0633e _cod_original_cell_volume 619.4(2) _cod_database_code 2101062 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .42936(10) .62280(19) .86791(14) O(2) .44682(10) .91418(16) .72148(13) N(1) .81436(12) .3170(2) .44838(17) N(2) .47391(8) .72228(16) .76079(12) C(1) .73046(8) .41267(18) .52358(12) C(2) .67915(8) .30185(16) .64737(13) C(3) .59467(8) .40232(16) .72543(13) C(4) .56041(9) .61556(14) .67976(13) C(5) .60865(8) .72677(15) .55615(12) C(6) .69284(9) .62676(17) .47889(12) H(1) .7039(9) .1632(17) .6810(13) H(2) .5625(11) .334(2) .8116(17) H(3) .5836(9) .8695(18) .5254(14) H(4) .7265(11) .703(2) .3972(15) H(5) .8340(11) .182(2) .4710(15) H(6) .8458(14) .389(3) .380(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1) N(2) O(2) 122.00(10) O(1) N(2) C(4) 119.40(10) O(2) N(2) C(4) 118.60(10) N(1) C(1) C(2) 121.00(10) N(1) C(1) C(6) 120.10(10) C(2) C(1) C(6) 118.80(10) C(1) C(2) C(3) 120.70(10) C(2) C(3) C(4) 119.10(10) N(2) C(4) C(3) 119.60(10) N(2) C(4) C(5) 119.20(10) C(3) C(4) C(5) 121.20(10) C(4) C(5) C(6) 119.60(10) C(1) C(6) C(5) 120.60(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) N(2) 1.234(2) O(2) N(2) 1.244(2) N(1) C(1) 1.355(2) N(2) C(4) 1.433(2) C(1) C(2) 1.414(2) C(1) C(6) 1.415(2) C(2) C(3) 1.385(2) C(3) C(4) 1.4000(10) C(4) C(5) 1.3970(10) C(5) C(6) 1.377(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 7475