1-[2-(Dimethylaminomethyl)phenyl]-2,3,4,5-tetraphenylcyclopentadien-1-ol
Erben, Milan; Císařová, Ivana; Dušek, Michal; Vinklárek, Jaromír; Acta Crystallographica Section E 63 (2007) o577–o579; doi:10.1107/S1600536806056170

data_2212119
_publ_section_title
;
 1-[2-(Dimethylaminomethyl)phenyl]-2,3,4,5-tetraphenylcyclopentadien-1-ol
;
_journal_coeditor_code           CV2168
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o577
_journal_page_last               o579
_journal_paper_doi               10.1107/S1600536806056170
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C38 H33 N O'
_chemical_formula_moiety         'C38 H33 N O'
_chemical_formula_sum            'C38 H33 N O'
_chemical_formula_weight         519.65
_chemical_melting_point          428
_chemical_name_systematic
;
1-[2-(Dimethylaminomethyl)phenyl]-2,3,4,5-tetraphenylcyclopentadien-1-ol
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.3388(16)
_cell_angle_beta                 100.0688(17)
_cell_angle_gamma                115.4451(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1507(3)
_cell_length_b                   11.1701(3)
_cell_length_c                   14.3299(3)
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1435.69(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23210
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0546P)^2^+0.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                4982
_reflns_number_total             6577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2168.cif
_cod_data_source_block           I
_cod_original_cell_volume        1435.69(6)
_cod_database_code               2212119
_cod_database_fobs_code          2212119