Efficient Singlet Fission Discovered in a Disordered Acene Film
Sean T. Roberts; R. Eric McAnally; Joseph N. Mastron; David H. Webber; Matthew T. Whited; Richard L. Brutchey; Mark E. Thompson; Stephen E. Bradforth; Journal of the American Chemical Society 134 (2012) 6388–6400; doi:10.1021/ja300504t

data_4117782
_publ_section_title
;
 Efficient Singlet Fission Discovered in a Disordered Acene Film
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6388
_journal_page_last               6400
_journal_paper_doi               10.1021/ja300504t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C30 H20'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.436(5)
_cell_angle_beta                 99.633(5)
_cell_angle_gamma                107.409(5)
_cell_formula_units_Z            2
_cell_length_a                   8.095(3)
_cell_length_b                   11.075(3)
_cell_length_c                   11.901(4)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.33
_cell_volume                     972.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
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_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
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_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0613
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300504t_si_002.cif
_cod_data_source_block           vb01
_cod_original_cell_volume        972.9(5)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4117782