Elucidation of the Electron Transfer Reduction Mechanism of Anthracene Endoperoxides
Robert L. Donkers; Mark S. Workentin; Journal of the American Chemical Society 126 (2004) 1688–1698; doi:10.1021/ja035828a

data_4112194
_publ_section_title
;
 Elucidation of the Electron Transfer Reduction Mechanism of Anthracene
 Endoperoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1688
_journal_page_last               1698
_journal_paper_doi               10.1021/ja035828a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         C29H21O
_chemical_formula_sum            'C29 H21 O'
_chemical_formula_weight         385.46
_chemical_melting_point          452(2)
_chemical_name_common            '9-phenoxy-10-phenyl anthracene'
_space_group_IT_number           2
_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                95.0570(10)
_cell_angle_beta                 96.0280(10)
_cell_angle_gamma                102.3470(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7777(2)
_cell_length_b                   13.1050(3)
_cell_length_c                   16.9143(4)
_cell_measurement_temperature    292(2)
_cell_volume                     2091.82(8)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28654
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.3058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                6300
_reflns_number_total             9142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035828asi20030430_103537.cif
_cod_data_source_block           '_JA035828a'
_cod_database_code               4112194