Bis(4-chloromethyl-2,5-dimethyl-3-thienyl)methane
Masataka Watanabe; Asami Miura; Taisuke Matsumoto; Shuntaro Mataka; Thies Thiemann; Acta Crystallographica Section E 61 (2005) o1936–o1938; doi:10.1107/S1600536805016533

data_2206042
_publ_section_title
;
 Bis(4-chloromethyl-2,5-dimethyl-3-thienyl)methane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1936
_journal_page_last               o1938
_journal_paper_doi               10.1107/S1600536805016533
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H18 Cl2 S2'
_chemical_formula_moiety         'C15 H18 Cl2 S2'
_chemical_formula_sum            'C15 H18 Cl2 S2'
_chemical_formula_weight         333.33
_chemical_name_systematic
;
Bis(4-chloromethyl-2,5-dimethyl-3-thienyl)methane
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 116.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.797(4)
_cell_length_b                   5.0680(10)
_cell_length_c                   16.253(3)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     1534.1(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9892
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9291
_diffrn_reflns_theta_full        68.15
_diffrn_reflns_theta_max         68.15
_exptl_absorpt_coefficient_mu    6.199
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       44(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1382
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1278
_reflns_number_total             1382
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6526.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206042
_cod_database_fobs_code          2206042