1,1'-[<i>m</i>-Phenylenebis(nitrilomethanylylidene)]dinaphthalen-2-ol‒1,1'-[<i>m</i>-phenylenebis(iminomethanylylidene)]dinaphthalen-2(1<i>H</i>)-one (0.58/0.42)
Blagus, Anita; Kaitner, Branko; Acta Crystallographica Section E 67 (2011) o2908–o2909; doi:10.1107/S1600536811040918

data_2232246
_publ_section_title
;
 1,1'-[<i>m</i>-Phenylenebis(nitrilomethanylylidene)]dinaphthalen-2-ol--1,1'-[<i>m</i>-phenylenebis(iminomethanylylidene)]dinaphthalen-2(1<i>H</i>)-one
 (0.58/0.42)
;
_journal_coeditor_code           FY2025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2908
_journal_page_last               o2909
_journal_paper_doi               10.1107/S1600536811040918
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '0.58C28 H20 N2 O2, 0.42C28 H20 N2 O2'
_chemical_formula_moiety         '0.58(C28 H20 N2 O2), 0.42(C28 H20 N2 O2)'
_chemical_formula_sum            'C28 H20 N2 O2'
_chemical_formula_weight         416.46
_chemical_name_systematic
;
1,1'-[<i>m</i>-Phenylenebis(nitrilomethanylylidene)]dinaphthalen-2-ol--1,1'-
[<i>m</i>-phenylenebis(iminomethanylylidene)]dinaphthalen-2(1<i>H</i>)-one
(0.58/0.42)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4292(9)
_cell_length_b                   26.496(3)
_cell_length_c                   14.818(2)
_cell_measurement_reflns_used    2089
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4.7
_cell_volume                     2131.6(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
;
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11523
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.72
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.5104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                1699
_reflns_number_total             2089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2025.cif
_cod_data_source_block           I
_cod_database_code               2232246
_cod_database_fobs_code          2232246