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_4036104
_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            'C28 H19 N7 O'
_chemical_formula_weight         469.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                79.0525(11)
_cell_angle_beta                 66.6749(11)
_cell_angle_gamma                76.9949(12)
_cell_formula_units_Z            2
_cell_length_a                   10.2477(4)
_cell_length_b                   10.8191(4)
_cell_length_c                   11.3109(4)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      27.5294
_cell_measurement_theta_min      3.1658
_cell_volume                     1114.88(7)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker AXS Venture D8 fixed chi diffractometer'
_diffrn_measurement_method       'omega scans, PHOTON 100 CMOS detector'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25300
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.294
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3844
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b00006_si_004.cif
_cod_data_source_block           I
_cod_database_code               4036104
_shelx_res_checksum              96118
_shelx_hkl_checksum              59687