1-Amino-2-nitro-4,5-bis(<i>p</i>-toluenesulfonamido)benzene
Bolger, J.; Gourdon, A.; Acta Crystallographica Section C 51 (1995) 2395–2397; doi:10.1107/S0108270195006950

data_2004093
_publ_section_title
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 1-Amino-2-nitro-4,5-bis(<i>p</i>-toluenesulfonamido)benzene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2395
_journal_page_last               2397
_journal_paper_doi               10.1107/S0108270195006950
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H20 N4 O6 S2'
_chemical_formula_sum            'C20 H20 N4 O6 S2'
_chemical_formula_weight         476.522
_chemical_melting_point          438.15
_chemical_name_systematic
;
 1-Amino-2-nitro-4,5-bis(p-toluenesulfonamido)-benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.69(5)
_cell_angle_beta                 80.57(6)
_cell_angle_gamma                86.87(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6430(10)
_cell_length_b                   11.578(2)
_cell_length_c                   13.117(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1073.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CRYSTALS RC85 (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3962
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.2807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .29
_refine_diff_density_min         -.26
_refine_ls_extinction_coef       75(7)
_refine_ls_extinction_method     'Zachariansen Gaussian coefficient = 75(7)'
_refine_ls_goodness_of_fit_obs   2.13
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     350
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          2994
_reflns_number_total             3762
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            bk1112.cif
_cod_data_source_block           Aminobenz
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '165_C' was changed to '438.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1074.0(10)
_cod_database_code               2004093