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_2010139
_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 H14 Br2 N4 O2'
_chemical_formula_sum            'C16 H14 Br2 N4 O2'
_chemical_formula_weight         454
_chemical_name_systematic
3,6-dibromo-1,4-dihydro-1,4-di(p-methoxyphenyl)-1,2,4,5-tetrazine
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.975(3)
_cell_length_b                   10.327(2)
_cell_length_c                   8.569(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.83
_cell_measurement_theta_min      10.57
_cell_volume                     1679.1(7)
_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  0.008
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1587
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.80
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_density_meas      1.79(3)
_exptl_crystal_density_method    'flotation in CHCl~3~/CHBr~3~'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_number_parameters     137
_refine_ls_number_reflns         875
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.135
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'from counting statistics'
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          875
_reflns_number_total             1474
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            al1011.cif
_cod_data_source_block           al1011_structure_2_of_2
_cod_original_cell_volume        1679.2
_cod_database_code               2010139