Pyrene-cored blue-light emitting [4]helicenes: synthesis, crystal structures, and photophysical properties.
Hu, Jian-Yong; Paudel, Arjun; Seto, Nobuyuki; Feng, Xing; Era, Masanao; Matsumoto, Taisuke; Tanaka, Junji; Elsegood, Mark R. J.; Redshaw, Carl; Yamato, Takehiko; Organic & biomolecular chemistry 11 (2013) 2186–2197; doi:10.1039/c3ob27320b

data_7152861
_publ_section_title
;
 Pyrene-cored blue-light emitting [4]helicenes: synthesis, crystal
 structures, and photophysical properties.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2186
_journal_page_last               2197
_journal_paper_doi               10.1039/c3ob27320b
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C42 H40 O2 '
_chemical_formula_sum            'C42 H40 O2'
_chemical_formula_weight         576.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.3513(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.855(2)
_cell_length_b                   6.2136(7)
_cell_length_c                   27.618(3)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2968.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28767
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6774
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1048P)^2^+6.4248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                5762
_reflns_number_total             6774
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ob27320b.txt
_cod_data_source_block           '__y0801'
_cod_original_cell_volume        2968.5(6)
_cod_original_formula_sum        'C42 H40 O2 '
_cod_database_code               7152861