Three new fluorinated <i>N</i>-phenyl-substituted pentacyclic ethanoanthracenedicarboximides
Schwarzer, Anke; Weber, Edwin; Acta Crystallographica Section C 67 (2011) o457–o460; doi:10.1107/S0108270111042454

data_2018272
_publ_section_title
;
 Three new fluorinated <i>N</i>-phenyl-substituted pentacyclic
 ethanoanthracenedicarboximides
;
_journal_coeditor_code           EG3076
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o457
_journal_page_last               o460
_journal_paper_doi               10.1107/S0108270111042454
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H14 F3 N O2'
_chemical_formula_moiety         'C24 H14 F3 N O2'
_chemical_formula_sum            'C24 H14 F3 N O2'
_chemical_formula_weight         405.36
_chemical_name_systematic
<i>N</i>-(2,4,6-Trifluorophenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximide
_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                 95.716(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.687(2)
_cell_length_b                   12.3369(14)
_cell_length_c                   8.1066(9)
_cell_measurement_reflns_used    7452
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.31
_cell_volume                     1760.1(3)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26961
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       splitter
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4058
_reflns_number_total             5138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3076.cif
_cod_data_source_block           IIb
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018272
_cod_database_fobs_code          2018272