9-Ethyl-3-methyl-1,6-dinitrocarbazole
Asker, Erol; Masnovi, John; Acta Crystallographica Section E 60 (2004) o1613–o1615; doi:10.1107/S1600536804020574

data_2204183
_publ_section_title
;
 9-Ethyl-3-methyl-1,6-dinitrocarbazole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1613
_journal_page_last               o1615
_journal_paper_doi               10.1107/S1600536804020574
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H13 N3 O4'
_chemical_formula_moiety         'C15 H13 N3 O4'
_chemical_formula_sum            'C15 H13 N3 O4'
_chemical_formula_weight         299.28
_chemical_melting_point          429
_chemical_name_common            9-Ethyl-3-methyl-1,6-dinitrocarbazole
_chemical_name_systematic        9-Ethyl-3-methyl-1,6-dinitro-9H-carbazole
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.908(6)
_cell_angle_beta                 87.720(6)
_cell_angle_gamma                88.718(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7094(4)
_cell_length_b                   8.8147(6)
_cell_length_c                   12.2004(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.95
_cell_measurement_theta_min      6.05
_cell_volume                     689.09(8)
_computing_cell_refinement       'CAD-4 PC Software'
_computing_data_collection       'CAD-4 PC Software (Enraf--Nonius, 1993)'
_computing_data_reduction        'DATRD2  in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'NRCVAX LSTSQ and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2698
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.1899P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1692
_reflns_number_total             2442
_reflns_threshold_expression     I~net~>2\s(I~net~)
_cod_data_source_file            hg6074.cif
_cod_data_source_block           I
_cod_database_code               2204183