Synthesis, Structure, Electrochemistry, and Electrochemiluminescence of Thienyltriazoles
Kalen N. Swanick; Jacquelyn T. Price; Nathan D. Jones; Zhifeng Ding; Journal of Organic Chemistry 77 (2012) 5646–5655; doi:10.1021/jo300802h

data_4027276
_publ_section_title
;
 Synthesis, Structure, Electrochemistry, and Electrochemiluminescence of
 Thienyltriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5646
_journal_page_last               5655
_journal_paper_doi               10.1021/jo300802h
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C12 H9 N3 O S'
_chemical_formula_sum            'C12 H11 N3 O S'
_chemical_formula_weight         245.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.840(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8378(18)
_cell_length_b                   5.0024(5)
_cell_length_c                   13.1719(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1096.28(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.280
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             512
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+1.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                1439
_reflns_number_total             1898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300802h_si_004.cif
_cod_data_source_block           b09049a
_cod_database_code               4027276