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_1555429
_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                108.6000(10)
_cell_angle_beta                 95.1890(10)
_cell_angle_gamma                102.3540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1789(4)
_cell_length_b                   11.9937(5)
_cell_length_c                   13.2135(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1471.38(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12741
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.1707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                5306
_reflns_number_total             7563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02879_si_002.cif
_cod_data_source_block           m2
_cod_database_code               1555429