11,12-Bis(2,2-dimethylpropyl)-9,10-dihydro-9,10-ethenoanthracene
Herres, Joseph P.; Forman, Mark A.; Wheeler, Kraig A.; Acta Crystallographica Section E 61 (2005) o3961–o3963; doi:10.1107/S1600536805034896

data_2207620
_publ_section_title
;
 11,12-Bis(2,2-dimethylpropyl)-9,10-dihydro-9,10-ethenoanthracene
;
_journal_coeditor_code           OM6267
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3961
_journal_page_last               o3963
_journal_paper_doi               10.1107/S1600536805034896
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H32'
_chemical_formula_moiety         'C26 H32'
_chemical_formula_sum            'C26 H32'
_chemical_formula_weight         344.52
_chemical_name_systematic
;
11,12-Bis(2,2-dimethylpropyl)-9,10-dihydro-9,10-ethenoanthracene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.531(7)
_cell_length_b                   12.536(3)
_cell_length_c                   9.518(2)
_cell_measurement_reflns_used    7338
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.774
_cell_measurement_theta_min      2.294
_cell_volume                     4237.8(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002) and XPREP (Bruker, 2001)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  'X-Seed (Barbour, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15857
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  variable
_diffrn_standards_number         592
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0624P)^2^+1.9402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                3235
_reflns_number_total             3878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6267.cif
_cod_data_source_block           I
_cod_original_cell_volume        4237.7(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207620
_cod_database_fobs_code          2207620