A Triplet Carbene Surviving a Week in Solution at Room Temperature
Eri Iwamoto; Katsuyuki Hirai; Hideo Tomioka; Journal of the American Chemical Society 125 (2003) 14664–14665; doi:10.1021/ja038423z

data_4114431
_publ_contact_author_email       tomioka@chem.mie-u.ac.jp
_publ_contact_author_fax         81-59-231-9416
_publ_contact_author_name        'Hideo Tomioka'
_publ_contact_author_phone       81-59-231-9416
_publ_section_title
;
 A Triplet Carbene Surviving a Week in Solution at Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14664
_journal_page_last               14665
_journal_paper_doi               10.1021/ja038423z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C57 H60 O2 '
_chemical_formula_sum            'C57 H60 O2'
_chemical_formula_weight         777.05
_chemical_melting_point          464.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6505(7)
_cell_length_b                   14.1206(7)
_cell_length_c                   27.095(2)
_cell_measurement_reflns_used    12401
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4456.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16460
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       185.9(1)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2820
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.010Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2820
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038423zsi20030922_052543.cif
_cod_data_source_block           JA038423Z
_cod_original_cell_volume        4456.4(4)
_cod_original_formula_sum        'C57 H60 O2 '
_cod_database_code               4114431