Bis(4-nitroanilines) in interaction through a π-conjugated bridge: conformational effects and potential molecular switches
Farfán, Norberto; Santillan, Rosa; Garcia Ortega, Héctor; Guerrero, Tomas; Morales-Saavedra, O. G.; Lacroix, Pascal Georges; New J. Chem. 41 (2017) 11881–11890; doi:10.1039/C7NJ02622F

data_7056585
_publ_section_title
;
 Bis(4-nitroanilines) in interaction through a \p-conjugated bridge:
 conformational effects and potential molecular switches
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11881
_journal_page_last               11890
_journal_paper_doi               10.1039/C7NJ02622F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C22 H14 N4 O4'
_chemical_formula_sum            'C22 H14 N4 O4'
_chemical_formula_weight         398.37
_space_group_IT_number           2
_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
_audit_update_record
;
2014-05-14 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.339(9)
_cell_angle_beta                 91.268(9)
_cell_angle_gamma                105.658(10)
_cell_formula_units_Z            1
_cell_length_a                   4.4715(5)
_cell_length_b                   6.6057(7)
_cell_length_c                   16.7243(18)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.3942
_cell_measurement_theta_min      3.6687
_cell_volume                     464.89(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1490
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.0452
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                990
_reflns_number_total             2159
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7nj02622f2.cif
_cod_data_source_block           tgbv22cx
_cod_database_code               7056585