Competitive supramolecular assembly tunes anthracene emission over 165 nm via controlled π-overlap
Xu, Jieqiong; Zhou, Jie; Yang, Wenyan; Deng, Shengyong; Wei, Peifa; Chemical Communications  (2026) –; doi:10.1039/D6CC01407K

data_7135717
_publ_section_title
;
 Competitive supramolecular assembly tunes anthracene emission over 165 nm
 <i>via</i> controlled &#x3c0;-overlap.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8743
_journal_page_last               8747
_journal_paper_doi               10.1039/d6cc01407k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C34 H22 B N3 O4'
_chemical_formula_weight         547.35
_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-2025/1
_audit_update_record
;
2026-01-22 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.9830(11)
_cell_angle_beta                 93.9279(12)
_cell_angle_gamma                97.9149(12)
_cell_formula_units_Z            2
_cell_length_a                   7.28717(11)
_cell_length_b                   9.78487(14)
_cell_length_c                   19.0201(2)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.9020
_cell_measurement_theta_min      2.3430
_cell_volume                     1331.24(3)
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16090
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.174
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.1542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4609
_reflns_number_total             5428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc01407k2.cif
_cod_data_source_block           0531-1_auto
_cod_depositor_comments
'Adding full bibliography for 7135715--7135719.cif.'
_cod_database_code               7135717
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              14925