1,7-Diethyl-4,10-diisopropyltetracene
Kitamura, Chitoshi; Kano, Hiroyuki; Kawase, Takeshi; Kobayashi, Takashi; Naito, Hiroyoshi; Acta Crystallographica Section E 67 (2011) o2611–; doi:10.1107/S1600536811036415

data_2231968
_publ_section_title
;
 1,7-Diethyl-4,10-diisopropyltetracene
;
_journal_coeditor_code           LD2024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2611
_journal_paper_doi               10.1107/S1600536811036415
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H32'
_chemical_formula_moiety         'C28 H32'
_chemical_formula_sum            'C28 H32'
_chemical_formula_weight         368.54
_chemical_name_systematic
;
1,7-Diethyl-4,10-diisopropyltetracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.513(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.901(4)
_cell_length_b                   5.057(2)
_cell_length_c                   16.962(6)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    203
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      3.295
_cell_volume                     1061.0(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9469
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.203
_refine_ls_wR_factor_ref         0.2824
_reflns_number_gt                1318
_reflns_number_total             2423
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ld2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231968
_cod_database_fobs_code          2231968