1,1,6,6-Tetrakis(4-ethylphenyl)-1,2,3,4,5-hexapentaene
Suzuki, Noriyuki; Hashizume, Daisuke; Chihara, Teiji; Acta Crystallographica Section E 63 (2007) o3436–o3436; doi:10.1107/S1600536807032576

data_2214763
_publ_section_title
;
 1,1,6,6-Tetrakis(4-ethylphenyl)-1,2,3,4,5-hexapentaene
;
_journal_coeditor_code           IS2187
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3436
_journal_page_last               o3436
_journal_paper_doi               10.1107/S1600536807032576
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C38 H36'
_chemical_formula_moiety         'C38 H36'
_chemical_formula_sum            'C38 H36'
_chemical_formula_weight         492.67
_chemical_name_systematic
;
1,1,6,6-Tetrakis(4-ethylphenyl)-1,2,3,4,5-hexapentaene
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.849(7)
_cell_angle_beta                 96.353(6)
_cell_angle_gamma                105.908(8)
_cell_formula_units_Z            1
_cell_length_a                   6.233(3)
_cell_length_b                   7.819(3)
_cell_length_c                   15.060(6)
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.7604
_cell_measurement_theta_min      2.7227
_cell_volume                     697.9(5)
_computing_cell_refinement       'CrystalClear SM'
_computing_data_collection       'CrystalClear SM (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear SM'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10184
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0818P)^2^+0.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                2271
_reflns_number_total             3169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        697.8(5)
_cod_database_code               2214763
_cod_database_fobs_code          2214763