Tuning the Structure and Electronic Properties of B-N Fused Dipyridylanthracene and Implications on the Self-Sensitized Reactivity with Singlet Oxygen.
Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder; Journal of the American Chemical Society 141 (2019) 7453–7462; doi:10.1021/jacs.9b01958

data_4128692
_publ_section_title
;
 Tuning the Structure and Electronic Properties of B-N Fused
 Dipyridylanthracene and Implications on the Self-Sensitized Reactivity
 with Singlet Oxygen.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7453
_journal_page_last               7462
_journal_paper_doi               10.1021/jacs.9b01958
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C34 H38 B2 N2'
_chemical_formula_sum            'C34 H38 B2 N2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.27
_cell_volume                     2730.81(8)
_computing_cell_refinement       'APEX 2'
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_computing_molecular_graphics    SHELXTL
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0459
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_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.652
_diffrn_reflns_theta_max         66.652
_diffrn_reflns_theta_min         3.746
_exptl_absorpt_coefficient_mu    0.514
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_exptl_absorpt_correction_T_min  0.823
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_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            red
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_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.214
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
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_refine_ls_R_factor_gt           0.0373
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.4403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
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_reflns_number_gt                4162
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128692
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              8548
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