Two heterocyclic 1,2,4,5-tetrazines
Ueng, C.-H.; Wang, Y.; Yeh, M.-Y.; Acta Crystallographica Section C 50 (1994) 1781–1784; doi:10.1107/S0108270194002192

data_2010138
_publ_section_title
;
 Two heterocyclic 1,2,4,5-tetrazines
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1781
_journal_page_last               1784
_journal_paper_doi               10.1107/S0108270194002192
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H15 Br1 N4 O1'
_chemical_formula_sum            'C16 H15 Br N4 O'
_chemical_formula_weight         359.2
_chemical_name_systematic
6-bromo-1,4-dihydro-1,4-di(o-tolyl)-1,2,4,5-tetrazin-3(2H)one
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                99.16(3)
_cell_angle_beta                 104.23(2)
_cell_angle_gamma                95.41(5)
_cell_formula_units_Z            2
_cell_length_a                   8.217(3)
_cell_length_b                   8.477(5)
_cell_length_c                   12.045(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.29
_cell_measurement_theta_min      8.515
_cell_volume                     795.0(6)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3004
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.56
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_meas      1.51(3)
_exptl_crystal_density_method    'flotation in CHCl~3~/CCl~4~'
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       1.80(10)
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1937
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.737
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'from counting statistics'
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          1937
_reflns_number_total             2791
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            al1011.cif
_cod_data_source_block           al1011_structure_1_of_2
_cod_original_cell_volume        795.0
_cod_original_formula_sum        'C16 H15 Br1 N4 O1'
_cod_database_code               2010138