3,3'-Dinitrobisphenol A
Babu, Sainath; Pathak, Chintan; Uppu, Satvika; Jones, Conrad; Fronczek, Frank R.; Uppu, Rao M.; Acta Crystallographica Section E 67 (2011) o2556–o2557; doi:10.1107/S1600536811035458

data_2231887
_publ_section_title
;
 3,3'-Dinitrobisphenol A
;
_journal_coeditor_code           HB6392
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2556
_journal_page_last               o2557
_journal_paper_doi               10.1107/S1600536811035458
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 N2 O6'
_chemical_formula_moiety         'C15 H14 N2 O6'
_chemical_formula_sum            'C15 H14 N2 O6'
_chemical_formula_weight         318.28
_chemical_name_common            'Dinitrobisphenol A'
_chemical_name_systematic
;
2,2'-dinitro-4,4'-(propane-2,2-diyl)diphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.967(2)
_cell_angle_beta                 76.565(2)
_cell_angle_gamma                77.833(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3989(5)
_cell_length_b                   12.5738(7)
_cell_length_c                   15.3757(9)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      69.4
_cell_measurement_theta_min      3.8
_cell_volume                     1440.34(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17716
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.80
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.5723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                5010
_reflns_number_total             5276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6392.cif
_cod_data_source_block           I
_cod_original_cell_volume        1440.34(14)
_cod_database_code               2231887
_cod_database_fobs_code          2231887