5-Ethoxy-1,3,4-thiadiazole-2(3<i>H</i>)-thione
Kang, Sung Kwon; Cho, Nam Sook; Jang, Siyoung; Acta Crystallographica Section E 68 (2012) o503–; doi:10.1107/S1600536812002024

data_2233535
_publ_section_title
;
 5-Ethoxy-1,3,4-thiadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           IS5053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o503
_journal_paper_doi               10.1107/S1600536812002024
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H6 N2 O S2'
_chemical_formula_moiety         'C4 H6 N2 O S2'
_chemical_formula_sum            'C4 H6 N2 O S2'
_chemical_formula_weight         162.23
_chemical_name_systematic
;
5-Ethoxy-1,3,4-thiadiazole-2(3<i>H</i>)-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.55(4)
_cell_angle_beta                 93.70(3)
_cell_angle_gamma                106.10(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0308(12)
_cell_length_b                   8.1171(16)
_cell_length_c                   8.7616(18)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.88
_cell_volume                     359.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.16
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0464
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.106
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