9,9-Dimethyl-9,10-dihydroanthracene
Siddaraju, B. P.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Raju, C. R.; Acta Crystallographica Section E 67 (2011) o2397–; doi:10.1107/S1600536811033526

data_2231433
_publ_section_title
;
 9,9-Dimethyl-9,10-dihydroanthracene
;
_journal_coeditor_code           BT5616
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2397
_journal_paper_doi               10.1107/S1600536811033526
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16'
_chemical_formula_moiety         'C16 H16'
_chemical_formula_sum            'C16 H16'
_chemical_formula_weight         208.29
_chemical_name_systematic
;
9,9-Dimethyl-9,10-dihydroanthracene
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.787(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7042(15)
_cell_length_b                   7.4882(7)
_cell_length_c                   13.177(2)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      3.26
_cell_volume                     1193.6(3)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0778P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                2447
_reflns_number_total             2958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5616.cif
_cod_data_source_block           I
_cod_original_cell_volume        1193.7(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231433
_cod_database_fobs_code          2231433