Crystal structure of 1,8-bis[4-(4-pentylcyclohexyl)phenyl]-10-methoxyanthracene, C49H60O
Yun-Long Zhao; Juan Qiao; Yong Qiu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 512–; doi:

data_8102493
_publ_section_title
;
 Crystal structure of
 1,8-bis[4-(4-pentylcyclohexyl)phenyl]-10-methoxyanthracene, C49H60O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              512
_journal_volume                  224
_journal_year                    2009
_chemical_formula_structural     'C49 H60 O1'
_chemical_formula_sum            'C49 H60 O'
_chemical_formula_weight         665
_chemical_name_systematic
;
1,8-bis[4-(4-pentyl-cyclohexyl)-phenyl]-10-methoxyanthracene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.94(3)
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1104(18)
_cell_length_b                   10.615(2)
_cell_length_c                   20.583(4)
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     1949.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10950
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0825
_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^)+(0.0163P)^2^+1.8136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                3926
_reflns_number_total             6752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2684.cff
_cod_data_source_block           mnphso4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H60 O1'
_cod_database_code               8102493