Exceptionally Large Difference in Bond Length among Conformational Isomorphs of a Hexaphenylethane Derivative with a Dispiropyracene Skeleton†
Kawai, Hidetoshi; Takeda, Takashi; Fujiwara, Kenshu; Inabe, Tamotsu; Suzuki, Takanori; Crystal Growth & Design 5 (2005) 2256–; doi:10.1021/cg050064r

data_4505118
_publ_section_title
;
 Exceptionally Large Difference in Bond Length among Conformational
 Isomorphs of a Hexaphenylethane Derivative with a Dispiropyracene
 Skeleton&#x2020;
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2256
_journal_paper_doi               10.1021/cg050064r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C40 H30 N2 '
_chemical_formula_sum            'C40 H30 N2'
_chemical_formula_weight         538.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.246(5)
_cell_angle_beta                 93.850(4)
_cell_angle_gamma                101.827(2)
_cell_formula_units_Z            8
_cell_length_a                   17.752(4)
_cell_length_b                   18.146(5)
_cell_length_c                   18.871(5)
_cell_measurement_reflns_used    15821
_cell_measurement_temperature    160.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.0
_cell_volume                     5478(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9643
_diffrn_measured_fraction_theta_max 0.9643
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50096
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       225.7(21)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.587
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1634
_refine_ls_number_reflns         23287
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                13699
_reflns_number_total             23287
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg050064rsi20050402_024010.cif
_cod_data_source_block           '__-113pyracene'
_cod_original_cell_volume        5478.4(23)
_cod_original_formula_sum        'C40 H30 N2 '
_cod_database_code               4505118