Generation, Direct Observation, and Kinetics of Triplet 9-(1,1,4,4,5,5,8,8- Octamethyl-1,2,3,4,5,6,7,8-octahydro- anthryl)phenylcarbene
Iikubo, Takashi; Hirai, Katsuyuki; Tomioka, Hideo; Organic Letters 4 (2002) 2261–; doi:10.1021/ol026119p

data_1507466
_publ_section_title
;
 Generation, Direct Observation, and Kinetics of Triplet
 9-(1,1,4,4,5,5,8,8- Octamethyl-1,2,3,4,5,6,7,8-octahydro-
 anthryl)phenylcarbene
;
_journal_issue                   13
_journal_name_full               'Organic Letters'
_journal_page_first              2261
_journal_paper_doi               10.1021/ol026119p
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C29 H38 N2 '
_chemical_formula_sum            'C29 H38 N2'
_chemical_formula_weight         414.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.534(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2370(8)
_cell_length_b                   9.6067(5)
_cell_length_c                   20.3737(9)
_cell_measurement_reflns_used    14346
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     2390.5(2)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9364
_diffrn_measured_fraction_theta_max 0.9364
_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  0.186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19199
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.309
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       245.1(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     319
_refine_ls_number_reflns         1967
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.003Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1967
_reflns_number_total             5438
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol026119p_s2.cif
_cod_data_source_block           '_iikubo86_________________'
_cod_original_formula_sum        'C29 H38 N2 '
_cod_database_code               1507466