1,3-Bis[(<i>tert</i>-butylsulfanyl)methyl]-2,4,6-trimethylbenzene
Paz-Morales, Evelyn; Basauri-Molina, Manuel; Germán-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 69 (2013) o306–; doi:10.1107/S1600536813002249

data_2237332
_publ_section_title
;
 1,3-Bis[(<i>tert</i>-butylsulfanyl)methyl]-2,4,6-trimethylbenzene
;
_journal_coeditor_code           HB7031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o306
_journal_paper_doi               10.1107/S1600536813002249
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H32 S2'
_chemical_formula_moiety         'C19 H32 S2'
_chemical_formula_sum            'C19 H32 S2'
_chemical_formula_weight         324.57
_chemical_name_systematic
;
1,3-Bis[(<i>tert</i>-butylsulfanyl)methyl]-2,4,6-trimethylbenzene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.693(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.870(4)
_cell_length_b                   14.233(3)
_cell_length_c                   9.245(2)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.77
_cell_volume                     1901.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART  (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and  ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10088
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1022
_reflns_number_total             1743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1901.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237332
_cod_database_fobs_code          2237332