(<i>E</i>)-2-{Ethyl[4-(4-nitrophenyldiazenyl)phenyl]amino}ethyl anthracene-9-carboxylate
Rodriguez, Mark A.; Zifer, Thomas; Vance, Andrew L.; Wong, Bryan M.; Leonard, Francois; Acta Crystallographica Section E 64 (2008) o595–; doi:10.1107/S1600536808004108

data_2217772
_publ_section_title
;
 (<i>E</i>)-2-{Ethyl[4-(4-nitrophenyldiazenyl)phenyl]amino}ethyl
 anthracene-9-carboxylate
;
_journal_coeditor_code           FL2188
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o595
_journal_paper_doi               10.1107/S1600536808004108
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C31 H26 N4 O4'
_chemical_formula_moiety         'C31 H26 N4 O4'
_chemical_formula_sum            'C31 H26 N4 O4'
_chemical_formula_weight         518.56
_chemical_name_common            'DR1-anthracene ester'
_chemical_name_systematic
;
(<i>E</i>)-2-{Ethyl[4-(4-nitrophenyldiazenyl)phenyl]amino}ethyl
anthracene-9-carboxylate
;
_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                101.134(3)
_cell_angle_beta                 104.667(4)
_cell_angle_gamma                99.779(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3161(9)
_cell_length_b                   10.6586(10)
_cell_length_c                   13.5328(13)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.61
_cell_volume                     1241.2(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
;XSHELL (Bruker, 2000) and
Mercury (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement  'XSHELL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9650
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2786
_reflns_number_total             4824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fl2188.cif
_cod_data_source_block           I
_cod_database_code               2217772
_cod_database_fobs_code          2217772