1,3,5-Trinitro-2,4-bis(2-phenylethenyl)benzene
Guo, Ze-Rong; Li, Hua-Bo; Li, Fang; Acta Crystallographica Section E 66 (2010) o2486–; doi:10.1107/S1600536810034732

data_2228087
_publ_section_title
;
 1,3,5-Trinitro-2,4-bis(2-phenylethenyl)benzene
;
_journal_coeditor_code           WN2408
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2486
_journal_paper_doi               10.1107/S1600536810034732
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H15 N3 O6'
_chemical_formula_moiety         'C22 H15 N3 O6'
_chemical_formula_sum            'C22 H15 N3 O6'
_chemical_formula_weight         417.37
_chemical_name_common            2,4,6-Trinitro-1,3-distyrylbenzene
_chemical_name_systematic
;
1,3,5-Trinitro-2,4-bis(2-phenylethenyl)benzene
;
_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                101.660(3)
_cell_angle_beta                 92.616(3)
_cell_angle_gamma                105.122(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0762(14)
_cell_length_b                   8.6625(17)
_cell_length_c                   16.717(3)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.50
_cell_volume                     963.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5265
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.577217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                2146
_reflns_number_total             3363
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn2408.cif
_cod_data_source_block           I
_cod_original_cell_volume        963.5(3)
_cod_database_code               2228087
_cod_database_fobs_code          2228087