Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents
Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar; The Journal of Physical Chemistry C 124 (2020) 15523–15532; doi:10.1021/acs.jpcc.0c03360

data_1558747
_publ_section_title
;
 Controlling Aggregation and Excited-State Intramolecular Proton Transfer
 in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and
 Variation of Substituents
;
_journal_issue                   28
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15523
_journal_page_last               15532
_journal_paper_doi               10.1021/acs.jpcc.0c03360
_journal_volume                  124
_journal_year                    2020
_chemical_formula_moiety         'C29 H17 B Br Cl F2 N4 O'
_chemical_formula_sum            'C29 H17 B Br Cl F2 N4 O'
_chemical_formula_weight         601.64
_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-2016/6
_cell_angle_alpha                72.734(3)
_cell_angle_beta                 81.142(3)
_cell_angle_gamma                85.188(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8135(7)
_cell_length_b                   12.7688(13)
_cell_length_c                   15.1104(16)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.49
_cell_volume                     1239.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13510
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.166
_diffrn_reflns_theta_max         24.166
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0789P)^2^+0.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3143
_reflns_number_total             3939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c03360_si_002.cif
_cod_data_source_block           QB2
_cod_depositor_comments
'Adding full bibliography for 1558746--1558749.cif.'
_cod_database_code               1558747
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              76119
_shelx_hkl_checksum              18834