Crystal structure of (4′E)-6′-(diethylamino)-2-[(E)-[(pyren-1-yl)methylidene]amino]-4′-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1′,2,2′,3,3′,4′-hexahydrospiro[isoindole-1,9′-xanthene]-3-one, C54H48N4O2
Wu, Jinping; Li, Kaihao; Lan, Hairong; Chu, Yixin; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 113–116; doi:10.1515/ncrs-2021-0383

data_8104975
_publ_section_title
;
 Crystal structure of
 (4&#x2032;E)-6&#x2032;-(diethylamino)-2-[(E)-[(pyren-1-yl)methylidene]amino]-4&#x2032;-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-1&#x2032;,2,2&#x2032;,3,3&#x2032;,4&#x2032;-hexahydrospiro[isoindole-1,9&#x2032;-xanthene]-3-one,
 C54H48N4O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_page_last               116
_journal_paper_doi               10.1515/ncrs-2021-0383
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C54 H48 N4 O2'
_chemical_formula_weight         784.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.885(3)
_cell_angle_beta                 97.710(3)
_cell_angle_gamma                94.126(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1883(5)
_cell_length_b                   13.5364(5)
_cell_length_c                   14.3412(5)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9840
_cell_measurement_theta_min      3.8300
_cell_volume                     2056.64(14)
_computing_cell_refinement       'CrysAlis^Pro^ [1]'
_computing_data_collection       'CrysAlis^Pro^ [1]'
_computing_data_reduction        'CrysAlis^Pro^ [1]'
_computing_molecular_graphics    'Olex2 [2]'
_computing_publication_material  'Olex2 [2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [3]'
_computing_structure_solution    'ShelXT-2015 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18679
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.607
_diffrn_reflns_theta_min         3.323
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.4524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             9577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0383_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104975
_shelx_shelxl_version_number     2018/3