3,4-Bis(4-fluorophenyl)-1,2,5-oxadiazole 2-oxide
Christian Peifer; Mohammed Abadleh; Schollmeyer, Dieter; Stefan Laufer; Acta Crystallographica Section E 62 (2006) o4827–o4828; doi:10.1107/S1600536806040049

data_2210893
_publ_section_title
;
 3,4-Bis(4-fluorophenyl)-1,2,5-oxadiazole 2-oxide
;
_journal_coeditor_code           BT2192
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4827
_journal_page_last               o4828
_journal_paper_doi               10.1107/S1600536806040049
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H8 F2 N2 O2'
_chemical_formula_moiety         'C14 H8 F2 N2 O2'
_chemical_formula_sum            'C14 H8 F2 N2 O2'
_chemical_formula_weight         274.22
_chemical_melting_point          118
_chemical_name_common
'3,4-bis(4-fluorophenyl)-1,2,5-oxadiazole 2-oxide'
_chemical_name_systematic        ?
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.251(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.797(2)
_cell_length_b                   10.3032(7)
_cell_length_c                   14.2799(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      46
_cell_measurement_theta_min      30
_cell_volume                     2440.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius 1989)'
_computing_data_reduction        'Corinc (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'Platon (Spek, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD-4 Enraf--Nonius'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1284P)^2^+1.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2025
_refine_ls_wR_factor_ref         0.2317
_reflns_number_gt                3152
_reflns_number_total             4637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2192.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210893
_cod_database_fobs_code          2210893