Solvent-dependent self-assemblies with multi-inverted circularly polarized luminescence based on 9,10-distyrylanthracene.
Wang, Meng; Song, Yuxuan; Wang, Zhixuan; Xu, Bin; Tian, Wenjing; Chemical communications (Cambridge, England) 62 (2026) 3334–3337; doi:10.1039/d5cc05562h

data_7135473
_publ_section_title
;
 Solvent-dependent self-assemblies with multi-inverted circularly
 polarized luminescence based on 9,10-distyrylanthracene.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3334
_journal_page_last               3337
_journal_paper_doi               10.1039/d5cc05562h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C86 H110 O6'
_chemical_formula_weight         1239.73
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2026-01-06 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.376(4)
_cell_angle_beta                 90.215(4)
_cell_angle_gamma                94.854(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1333(9)
_cell_length_b                   12.7580(19)
_cell_length_c                   20.093(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.82
_cell_volume                     1779.2(4)
_computing_cell_refinement
'MAR325 CCD detector at Shanghai Synchrotron Radiation BL17B Beamline'
_computing_data_collection
'MAR325 CCD detector at Shanghai Synchrotron Radiation BL17B Beamline'
_computing_data_reduction
'MAR325 CCD detector at Shanghai Synchrotron Radiation BL17B Beamline'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type
'MAR325 CCD detector at Shanghai Synchrotron Radiation BL17B Beamline'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18148
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 4052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(7)
_refine_ls_extinction_coef       0.081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.812
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                9828
_reflns_number_total             10699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05562h2.cif
_cod_data_source_block           work_2079_0m
_cod_original_cell_volume        1779.3(4)
_cod_database_code               7135473
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              39460
_shelx_hkl_checksum              44100