(<i>E</i>)-9,10-Dihydro-9-methyl-9-nitro-10-(trinitromethyl)anthracene
Arslan, Mustafa; Baker, Ronald J.; Masnovi, John; Asker, Erol; Acta Crystallographica Section E 61 (2005) o4133–o4135; doi:10.1107/S1600536805036974

data_2207417
_publ_section_title
;
 (<i>E</i>)-9,10-Dihydro-9-methyl-9-nitro-10-(trinitromethyl)anthracene
;
_journal_coeditor_code           AC6219
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4133
_journal_page_last               o4135
_journal_paper_doi               10.1107/S1600536805036974
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H12 N4 O8'
_chemical_formula_moiety         'C16 H12 N4 O8'
_chemical_formula_sum            'C16 H12 N4 O8'
_chemical_formula_weight         388.3
_chemical_name_systematic
;
E)-9,10-Dihydro-9-methyl-9-nitro-10-(trinitromethyl)anthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.816(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9797(6)
_cell_length_b                   13.5449(10)
_cell_length_c                   15.3793(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1661.4(2)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1993)'
_computing_data_reduction        'DATRD2  in NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON/PLUTON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2949
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1197P)^2^+9.7917P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2311
_reflns_number_total             2949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207417
_cod_database_fobs_code          2207417