6,6-Dimethyl-2-(1-methylethenyl)-3,4,5-tris(1-methylethylidene)-1-(2-methylpropen-1-yl)cyclohexane
Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Höpfner, Thomas; Acta Crystallographica Section E 59 (2003) o186–o187; doi:10.1107/S1600536803001016

data_2201789
_publ_section_title
6,6-Dimethyl-2-(1-methylethenyl)-3,4,5-tris(1-methylethylidene)-1-(2-methylpropen-1-yl)cyclohexane
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o186
_journal_page_last               o187
_journal_paper_doi               10.1107/S1600536803001016
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C24 H36'
_chemical_formula_moiety         'C24 H36'
_chemical_formula_sum            'C24 H36'
_chemical_formula_weight         324.53
_chemical_name_systematic
;
6,6-Dimethyl-2-(methylethenyl)-3,4,5-tris(methylidene)-1-(2-methylpropen-
1-yl)-cyclohexane
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.436(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.382(2)
_cell_length_b                   17.062(2)
_cell_length_c                   17.053(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4165.7(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w-\q
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^+2.4540P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                4782
_reflns_number_total             7330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6227.cif
_cod_data_source_block           3
_cod_original_cell_volume        4165.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201789
_cod_database_fobs_code          2201789