#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003728.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_2003728 loop_ _publ_author_name 'Pom\'es Hern\'andez, R.' 'Duque Rodriguez, J.' 'Villena Rodriguez, R.' 'Soriano Garcia, M.' _publ_section_title ; Two Cyanacrylamides ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1575 _journal_page_last 1577 _journal_paper_doi 10.1107/S0108270194000442 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'Recrystallized from ethanol' _chemical_formula_sum 'C8 H6 N2 O2' _chemical_formula_weight 162 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 93.86(2) _cell_angle_beta 97.61(2) _cell_angle_gamma 103.52(3) _cell_formula_units_Z 2 _cell_length_a 9.876(3) _cell_length_b 10.325(4) _cell_length_c 3.870(8) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 20 _cell_measurement_theta_min 0 _cell_volume 378.3(8) _diffrn_measurement_device 'Nicolet R3 four-circle' _diffrn_measurement_method 2\q/\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54060 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 949 _diffrn_reflns_theta_max 45 _diffrn_standards_decay_% 5 _diffrn_standards_interval_time 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.843 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.42 _exptl_crystal_description 'Transparent, prismatic' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _refine_diff_density_max 3.0 _refine_diff_density_min -1.5 _refine_ls_goodness_of_fit_obs 1.19 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 144 _refine_ls_number_reflns 804 _refine_ls_R_factor_obs 0.064 _refine_ls_shift/esd_max 0.1 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = [\s^2^F + 0.0001F^2^]^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.067 _reflns_number_observed 1020 _reflns_number_total 804 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ab1059.cif _cod_data_source_block ab1060a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = [\s^2^F + 0.0001F^2^]^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = [\s^2^F + 0.0001F^2^]^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 378.3(4) _cod_database_code 2003728 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(1) .1344(2) -.0618(2) .8938(5) 4.66(5) O(2) .0177(2) .3532(2) .6722(7) 5.03(5) N(1) .4865(3) .3479(3) .5816(8) 6.56(9) N(2) .2009(3) .5009(2) .5247(6) 4.89(8) C(1) .2227(2) .0467(2) .7854(6) 3.56(5) C(2) .3412(3) .0121(3) .7218(7) 4.42(1) C(3) .3283(3) -.1211(3) .7964(7) 4.70(9) C(4) .2034(3) -.1607(3) .8969(7) 4.50(1) C(5) .1657(3) .1606(3) .7498(6) 3.69(7) C(6) .2272(2) .2831(3) .6709(6) 3.62(7) C(7) .1407(3) .3833(3) .6227(6) 3.80(9) C(8) .3702(3) .3182(3) .6196(7) 4.39(1) H(1) .289(3) .517(3) .481(7) ? H(2) .417(3) .061(3) .648(7) ? H(3) .394(3) -.172(3) .758(8) ? H(4) .152(3) -.242(4) .970(1) ? H(5) .072(3) .146(2) .787(6) ? H(6) .147(3) .560(3) .492(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(1) O(1) C(4) 106.1(2) yes O(1) C(1) C(2) 108.5(2) yes C(1) C(2) C(3) 107.6(2) yes O(1) C(4) C(3) 111.4(3) yes C(7) C(6) C(8) 119.2(2) yes O(2) C(7) C(6) 118.9(2) yes N(1) C(8) C(6) 179.1(3) yes O(1) C(1) C(5) 114.7(2) yes C(2) C(1) C(5) 136.5(2) yes C(2) C(3) C(4) 106.2(2) yes C(1) C(5) C(6) 129.2(2) yes C(5) C(6) C(8) 121.9(3) yes N(2) C(7) C(6) 118.0(2) yes O(2) C(7) N(2) 122.9(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) 1.377(3) yes O(1) C(4) 1.353(3) yes O(2) C(7) 1.226(3) yes N(1) C(8) 1.150(3) yes N(2) C(7) 1.325(3) yes C(1) C(2) 1.348(3) yes C(1) C(5) 1.425(4) yes C(2) C(3) 1.405(4) yes C(3) C(4) 1.324(4) yes C(5) C(6) 1.343(4) yes C(6) C(7) 1.494(4) yes C(6) C(8) 1.418(4) yes N(2) H(1) .89(3) no C(2) H(2) .89(3) no C(3) H(3) .95(3) no C(4) H(4) .96(4) no C(5) H(5) .93(3) no N(2) H(6) .90(3) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O(1) C(1) C(2) C(3) -0.8(3) yes O(1) C(1) C(5) C(6) 175.5(2) yes O(1) C(4) C(3) C(2) -0.2(3) yes O(2) C(7) N(2) H(1) -177(2) no O(2) C(7) C(6) C(5) 3.3(4) yes N(1) C(8) C(6) C(5) -121.9(3) yes N(2) C(7) C(6) C(5) -176.1(2) yes C(1) O(1) C(4) H(4) 179(2) no C(1) C(2) C(3) H(3) 175(2) no C(1) C(5) C(6) C(8) -2.2(4) yes C(2) C(1) C(5) H(5) 171(2) no C(3) C(2) C(1) C(5) -176.4(3) yes O(1) C(1) C(2) H(2) 180(2) no O(1) C(1) C(5) H(5) -5(2) no O(1) C(4) C(3) H(3) -175(2) no O(2) C(7) N(2) H(6) 0(2) no O(2) C(7) C(6) C(8) -179.0(2) yes N(1) C(8) C(6) C(7) 61(17) yes N(2) C(7) C(6) C(8) 1.6(3) yes C(1) C(2) C(3) C(4) 0.6(3) yes C(1) C(5) C(6) C(7) 175.5(2) yes C(2) C(1) C(5) C(6) -9.1(5) yes C(2) C(3) C(4) H(4) 179(3) no C(4) O(1) C(1) C(5) 177.3(2) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 870752