Synthesis and characterization of bis-N-2-aryl triazole as a fluorophore.
Zhang, Yanwei; Ye, Xiaohan; Petersen, Jeffery L.; Li, Minyong; Shi, Xiaodong; The Journal of organic chemistry 80 (2015) 3664–3669; doi:10.1021/acs.joc.5b00006

data_4036105
_publ_section_title
;
 Synthesis and characterization of bis-N-2-aryl triazole as a fluorophore.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3664
_journal_page_last               3669
_journal_paper_doi               10.1021/acs.joc.5b00006
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C26 H18 N6'
_chemical_formula_weight         414.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   riding
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3909(8)
_cell_length_b                   12.0108(8)
_cell_length_c                   30.282(2)
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4586
_cell_measurement_theta_min      3.1857
_cell_volume                     4143.0(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Bruker AXS D8 Venture diffractometer (fixed chi)'
_diffrn_measurement_method       'PHOTON 100 CMOS detector'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16852
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.336
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
Flack x determined using 2133 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                5790
_reflns_number_total             7962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b00006_si_002.cif
_cod_data_source_block           I
_cod_database_code               4036105