Isomers of Pyrene-Imidazole Compounds: Synthesis and Configuration Effect on Optical Properties.
Liu, Yulong; Shan, Tong; Yao, Liang; Bai, Qing; Guo, Yachen; Li, Jinyu; Han, Xiao; Li, Weijun; Wang, Zhiming; Yang, Bing; Lu, Ping; Ma, Yuguang; Organic letters 17 (2015) 6138–6141; doi:10.1021/acs.orglett.5b02879

data_1555430
_publ_section_title
;
 Isomers of Pyrene-Imidazole Compounds: Synthesis and Configuration Effect
 on Optical Properties.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6138
_journal_page_last               6141
_journal_paper_doi               10.1021/acs.orglett.5b02879
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C82 H54 N4'
_chemical_formula_sum            'C82 H54 N4'
_chemical_formula_weight         1095.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.339(2)
_cell_angle_beta                 87.855(2)
_cell_angle_gamma                87.767(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0347(8)
_cell_length_b                   11.9855(10)
_cell_length_c                   25.329(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2968.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18563
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                6758
_reflns_number_total             9994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02879_si_003.cif
_cod_data_source_block           m1
_cod_database_code               1555430