Surfactant-induced disaggregation of a quinoxaline AIEgen scaffold: aggregation aptitude in the solid and solution states.
De, Sagnik; Das, Gopal; Soft matter 19 (2023) 6116–6121; doi:10.1039/d3sm00638g

data_1569621
_publ_section_title
;
 Surfactant-induced disaggregation of a quinoxaline AIEgen scaffold:
 aggregation aptitude in the solid and solution states.
;
_journal_issue                   32
_journal_name_full               'Soft matter'
_journal_page_first              6116
_journal_page_last               6121
_journal_paper_doi               10.1039/d3sm00638g
_journal_volume                  19
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C27 H18 N2 O'
_chemical_formula_sum            'C27 H18 N2 O'
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_chemical_name_systematic        L5
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8045(12)
_cell_length_b                   6.1470(5)
_cell_length_c                   22.9263(19)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.74
_cell_volume                     1992.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.465
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0062(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0687P)^2^+1.4937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             3509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sm00638g2.cif
_cod_data_source_block           L5
_cod_depositor_comments
;
Adding full bibliography for 1569618--1569621.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H72 N8 O4'
_cod_original_formula_weight         1545.73
_cod_original_formula_moiety         'C108 H72 N8 O4'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569621
_shelxl_version_number           2018/3
_shelx_res_checksum              55718
_shelx_hkl_checksum              68505