9,9'-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals
Tatsuya Aotake; Mitsuharu Suzuki; Naoki Aratani; Junpei Yuasa; Daiki Kuzuhara; Hironobu Hayashi; Haruyuki Nakano; Tsuyoshi Kawai; Jishan Wu; Hiroko Yamada; Chem.Commun. 51 (2015) 6734–; doi:10.1039/C4cc10104A

data_7116920
_publ_section_title
;
 9,9'-Anthryl-anthroxyl radicals: strategic stabilization of highly
 reactive phenoxyl radicals
;
_journal_name_full               Chem.Commun.
_journal_page_first              6734
_journal_paper_doi               10.1039/C4cc10104A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C28 H18 O, C28 H17 O, 2.5(C H Cl3)'
_chemical_formula_sum            'C58.5 H37.5 Cl7.5 O2'
_chemical_formula_weight         1038.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2014-08-29 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                96.3005(8)
_cell_angle_beta                 101.7870(11)
_cell_angle_gamma                113.7045(8)
_cell_formula_units_Z            2
_cell_length_a                   11.5782(3)
_cell_length_b                   14.3354(5)
_cell_length_c                   16.4867(5)
_cell_measurement_reflns_used    20803
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.05
_cell_volume                     2395.88(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34238
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                6049
_reflns_number_total             8742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc10104a2.cif
_cod_data_source_block           30723ta
_cod_original_formula_sum        'C58.50 H37.50 Cl7.50 O2'
_cod_database_code               7116920