#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003645.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_2003645 loop_ _publ_author_name 'Pom\'es, R.' 'Duque, J.' 'Novoa, H.' 'Casta\~nedo, N.' 'Toscano, A.' _publ_section_title ; 5-Bromo-2-(2-nitroethenyl)furan ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1368 _journal_page_last 1369 _journal_paper_doi 10.1107/S0108270194012394 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'recrystallization from ethanol' _chemical_formula_sum 'C6 H4 Br N O3' _chemical_formula_weight 218.01 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 108.45(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.370(1) _cell_length_b 10.919(2) _cell_length_c 9.887(1) _cell_measurement_reflns_used 23 _cell_measurement_temperature 293 _cell_measurement_theta_max 25 _cell_measurement_theta_min 2.86 _cell_volume 754.74(19) _diffrn_measurement_device 'Siemens P3/PC' _diffrn_measurement_method 2\q/\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1411 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.3 _exptl_absorpt_correction_T_max 1.200 _exptl_absorpt_correction_T_min 0.500 _exptl_absorpt_correction_type semi-empirical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.920 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.599 _refine_diff_density_min -0.779 _refine_ls_extinction_coef 3E-7(2) _refine_ls_extinction_method 'Zachariasen (1963)' _refine_ls_goodness_of_fit_obs 1.61 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 101 _refine_ls_number_reflns 776 _refine_ls_R_factor_obs 0.05 _refine_ls_shift/esd_max 0.0363 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.001600F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.06 _reflns_number_observed 776 _reflns_number_total 1305 _reflns_observed_criterion I>2\s(I) _cod_data_source_file cr1140.cif _cod_data_source_block cr1140a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001600F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.001600F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 754.7(2) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2003645 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br(1) .8976(2) .3368(1) .0503(1) .048(1) O(1) 1.1555(11) .3081(7) .3156(8) .036(3) C(2) 1.0458(15) .3953(12) .2292(12) .038(4) C(3) 1.0637(20) .5048(15) .2852(13) .054(5) C(4) 1.1973(19) .4903(11) .4237(14) .048(5) C(5) 1.2476(17) .3711(11) .4402(11) .035(4) C(6) 1.3718(17) .3032(13) .5598(12) .041(5) C(7) 1.4091(18) .1860(10) .5643(12) .037(4) N(1) 1.5281(16) .1284(12) .6882(12) .050(4) O(2) 1.6078(18) .1950(12) .7934(10) .077(5) O(3) 1.5475(17) .0175(11) .6897(10) .074(5) H(3) 1.000(2) .579(1) .242(1) .06 H(4) 1.244(2) .554(1) .493(1) .06 H(6) 1.433(2) .349(1) .645(1) .06 H(7) 1.353(2) .138(1) .480(1) .06 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(2) O(1) C(5) 103.7(9) yes Br(1) C(2) C(3) 131.5(9) yes C(2) C(3) C(4) 104.7(12) yes O(1) C(5) C(4) 109.4(9) yes C(4) C(5) C(6) 132.1(11) yes C(6) C(7) N(1) 122.2(10) yes C(7) N(1) O(3) 119.5(10) yes Br(1) C(2) O(1) 114.1(9) yes O(1) C(2) C(3) 114.4(9) yes C(3) C(4) C(5) 107.7(11) yes O(1) C(5) C(6) 118.5(10) yes C(5) C(6) C(7) 126.9(11) yes C(7) N(1) O(2) 117.5(11) yes O(2) N(1) O(3) 123.0(11) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Br(1) C(2) 1.870(10) yes O(1) C(5) 1.390(10) yes C(3) C(4) 1.42(2) yes C(5) C(6) 1.45(2) yes C(7) N(1) 1.41(2) yes N(1) O(3) 1.22(2) yes O(1) C(2) 1.360(10) yes C(2) C(3) 1.30(2) yes C(4) C(5) 1.35(2) yes C(6) C(7) 1.30(2) yes N(1) O(2) 1.25(2) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag H(4) O(2) 2.560(10) yes H(6) O(3) 2.460(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 11435907