<i>N</i>-Benzylthioformamide
Śmiszek-Lindert, Wioleta; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section E 63 (2007) o4587–o4587; doi:10.1107/S1600536807053767

data_2216728
_publ_section_title
;
 <i>N</i>-Benzylthioformamide
;
_journal_coeditor_code           RK2054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4587
_journal_page_last               o4587
_journal_paper_doi               10.1107/S1600536807053767
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H9 N S'
_chemical_formula_moiety         'C8 H9 N S'
_chemical_formula_sum            'C8 H9 N S'
_chemical_formula_weight         151.22
_chemical_melting_point          339
_chemical_name_systematic
;
N-Benzylthioformamide
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.421(4)
_cell_length_b                   9.5509(19)
_cell_length_c                   9.6729(19)
_cell_measurement_reflns_used    6843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      3.22
_cell_volume                     1609.4(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Version 1.9_c; Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Kuma KM4 CCD Sapphire3'
_diffrn_measurement_method       \q
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.99315
_exptl_absorpt_correction_T_min  0.96738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2006)
Analytical numerical absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1847
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        1609.5(6)
_cod_database_code               2216728
_cod_database_fobs_code          2216728