Site-selective bromination of anthracene–maleimide Diels–Alder crystals for tunable afterglow and white light emission
Yang, Guangxin; Zhu, Tianwen; Chen, Xiang; Duan, Junhao; Zhao, Zhipeng; Yuan, Wang Zhang; Chemical Science  (2026) –; doi:10.1039/D6SC00542J

data_1576888
_publ_section_title
;
 Site-selective bromination of anthracene-maleimide Diels-Alder crystals
 for tunable afterglow and white light emission.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9072
_journal_page_last               9080
_journal_paper_doi               10.1039/d6sc00542j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C18 H11 Br2 N O2'
_chemical_formula_sum            'C18 H11 Br2 N O2'
_chemical_formula_weight         433.10
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2026-01-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_volume                     1507.2(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.977
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_diffrn_reflns_theta_max         68.264
_diffrn_reflns_theta_min         5.769
_exptl_absorpt_coefficient_mu    6.902
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
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_exptl_transmission_factor_min   0.5269
_refine_diff_density_max         0.661
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0247
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_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^)+(0.0282P)^2^+2.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2680
_reflns_number_total             2691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00542j2.cif
_cod_data_source_block           t_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576887--1576890.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576888
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.405
_shelx_res_checksum              51018