2,4,6-Trihexyl-1,3,5-trithiane
Veldman, Nora; Spek, Anthony L.; Edema, Jilles J. H.; Kellogg, Richard M.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 88–91; doi:10.1107/s0108270194008115

data_2002902
_publ_section_title
;
 2,4,6-Trihexyl-1,3,5-trithiane
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              88
_journal_page_last               91
_journal_paper_doi               10.1107/s0108270194008115
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H42 S3'
_chemical_formula_sum            'C21 H42 S3'
_chemical_formula_weight         390.76
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.297(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0105(12)
_cell_length_b                   4.2413(3)
_cell_length_c                   30.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      10.1
_cell_volume                     2338.2(3)
_computing_data_collection
' locally modified version of CAD-4 Software (Enraf-Nonius, 1989)'
_diffrn_measurement_device       'Enraf Nonius CAD4 Turbo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9710
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.532
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(25)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.921
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4684
_refine_ls_R_factor_obs          0.0694
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0498P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1768
_refine_ls_wR_factor_obs         0.1286
_reflns_number_observed          2159
_reflns_number_total             4697
_reflns_observed_criterion       I>2\s(I)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2002902