Comparative study of the photophysical and crystallographic properties of 4-(9H-pyreno[4,5-d]imidazol-10-yl)phenol and its alkylated derivatives
Tabasi, Zahra A.; Walsh, Joshua C.; Bodwell, Graham J.; Thompson, David W.; Zhao, Yuming; New Journal of Chemistry 45 (2021) 7647–7658; doi:10.1039/D1NJ01102B

data_7060539
_publ_section_title
;
 Comparative study of the photophysical and crystallographic properties of
 4-(9H-pyreno[4,5-d]imidazol-10-yl)phenol and its alkylated derivatives
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7647
_journal_page_last               7658
_journal_paper_doi               10.1039/D1NJ01102B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C23 H14 N2 O, C H4 O'
_chemical_formula_sum            'C24 H18 N2 O2'
_chemical_formula_weight         366.40
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-28 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1087(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6038(2)
_cell_length_b                   8.2717(2)
_cell_length_c                   18.3638(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.85
_cell_measurement_theta_min      3.75
_cell_volume                     1809.02(7)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12501
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.138
_diffrn_reflns_theta_min         3.751
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.6757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3231
_reflns_number_total             3591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01102b2.cif
_cod_data_source_block           mun1923
_cod_depositor_comments
'Adding full bibliography for 7060539--7060541.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060539
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              73907