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_1558746
_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_absolute_configuration unk
_chemical_formula_moiety         'C29 H18 B Br F2 N4 O'
_chemical_formula_sum            'C29 H18 B Br F2 N4 O'
_chemical_formula_weight         567.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1494(4)
_cell_length_b                   12.1392(9)
_cell_length_c                   32.664(2)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.50
_cell_volume                     2437.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1027
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            37640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.091
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    1.734
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1144
_exptl_crystal_recrystallization_method DCM/METHANOL
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0391P)^2^+1.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3490
_reflns_number_total             4298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c03360_si_002.cif
_cod_data_source_block           QB1
_cod_depositor_comments
'Adding full bibliography for 1558746--1558749.cif.'
_cod_original_cell_volume        2437.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558746
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              64304
_shelx_hkl_checksum              12716