Crystal Structure of 1,4,5,8-Tetrapentylanthracene
Kitamura, Chitoshi; Tsukuda, Hideki; Kawase, Takeshi; Kobayashi, Takashi; Naito, Hiroyoshi; X-ray Structure Analysis Online 26 (2010) 65–66; doi:10.2116/xraystruct.26.65

data_1567217
_publ_section_title
;
 Crystal Structure of 1,4,5,8-Tetrapentylanthracene
;
_journal_coden_ASTM              XSAOBG
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              65
_journal_page_last               66
_journal_paper_doi               10.2116/xraystruct.26.65
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C34 H50'
_chemical_formula_sum            'C34 H50'
_chemical_formula_weight         458.74
_chemical_melting_point          366
_chemical_name_systematic        1,4,5,8-tetrapentylanthracene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2010-07-13
_audit_creation_method           WinGX
_cell_angle_alpha                99.685(9)
_cell_angle_beta                 90.243(11)
_cell_angle_gamma                96.275(15)
_cell_formula_units_Z            1
_cell_length_a                   5.350(4)
_cell_length_b                   9.580(7)
_cell_length_c                   14.946(10)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    223
_cell_measurement_theta_max      30.6406
_cell_measurement_theta_min      1.3825
_cell_measurement_wavelength     0.71073
_cell_volume                     750.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_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 et al., 2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6247
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.76
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1418P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.286
_reflns_number_gt                2279
_reflns_number_total             3635
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            26_65_1.cif
_cod_data_source_block           tpea
_cod_database_code               1567217