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_4027275
_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_sum            'C7 H7 N3 O S'
_chemical_formula_weight         181.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.383(4)
_cell_length_b                   9.840(2)
_cell_length_c                   7.4392(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1565.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8274
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.362
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             752
_refine_diff_density_max         .608
_refine_diff_density_min         -.452
_refine_diff_density_rms         .066
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0543
_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^)+(0.1020P)^2^+0.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                1725
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo300802h_si_003.cif
_cod_data_source_block           n09024b
_cod_database_code               4027275