(5<i>RS</i>,10<i>SR</i>,15<i>RS</i>)-Trimethyltruxene
Thomas, Kandace R.; Dhar, Raj K.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 67 (2011) o3494–; doi:10.1107/S1600536811048616

data_2232918
_publ_section_title
;
 (5<i>RS</i>,10<i>SR</i>,15<i>RS</i>)-Trimethyltruxene
;
_journal_coeditor_code           QM2041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3494
_journal_paper_doi               10.1107/S1600536811048616
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H24'
_chemical_formula_moiety         'C30 H24'
_chemical_formula_sum            'C30 H24'
_chemical_formula_weight         384.49
_chemical_name_systematic
;
(5<i>R</i>,10<i>S</i>,15<i>R</i>)-<i>rel</i>-5,10,15-trimethyl-10,15-
dihydro-5<i>H</i>-tribenzo[<i>a</i>,<i>f</i>,<i>k</i>]trindene
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.0070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6755(2)
_cell_length_b                   18.2860(4)
_cell_length_c                   12.8206(3)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.5
_cell_volume                     2022.69(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13386
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.285
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5008
_reflns_number_total             7338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232918
_cod_database_fobs_code          2232918