1,1,3-Trimethyl-3-phenylindane
Men, Jian; Yang, Mei-Jia; Jiang, Yan; Chen, Hua; Gao, Guo-Wei; Acta Crystallographica Section E 64 (2008) o847–; doi:10.1107/S1600536808009690

data_2218118
_publ_section_title
;
 1,1,3-Trimethyl-3-phenylindane
;
_journal_coeditor_code           GK2139
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o847
_journal_paper_doi               10.1107/S1600536808009690
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H20'
_chemical_formula_moiety         'C18 H20'
_chemical_formula_sum            'C18 H20'
_chemical_formula_weight         236.34
_chemical_name_common            1,3,3-trimethyl-1-phenylindane
_chemical_name_systematic
;
1,1,3-Trimethyl-3-phenylindane
;
_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
_cell_angle_alpha                69.30(3)
_cell_angle_beta                 79.44(5)
_cell_angle_gamma                80.37(2)
_cell_formula_units_Z            2
_cell_length_a                   8.192(2)
_cell_length_b                   8.426(3)
_cell_length_c                   11.113(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      7.65
_cell_measurement_theta_min      4.42
_cell_volume                     701.0(4)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\t
_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  0.0073
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3682
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.703
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.144
_refine_ls_extinction_coef       0.154(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0549P)^2^+0.0915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1770
_reflns_number_total             2582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2139.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.0(7)
_cod_database_code               2218118
_cod_database_fobs_code          2218118