Benzyl <i>N</i>,<i>N</i>-bis[2-(pentafluoroanilino)ethyl]carbamate
Churakov, Andrei V.; Karlov, Sergey S.; Lermontova, Elmira Kh.; Zaitseva, Galina S.; Howard, Judith A. K.; Acta Crystallographica Section C 63 (2007) o761–o762; doi:10.1107/S0108270107057939

data_2016349
_publ_section_title
;
 Benzyl <i>N</i>,<i>N</i>-bis[2-(pentafluoroanilino)ethyl]carbamate
;
_journal_coeditor_code           SF3060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o761
_journal_page_last               o762
_journal_paper_doi               10.1107/S0108270107057939
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H17 F10 N3 O2'
_chemical_formula_moiety         'C24 H17 F10 N3 O2'
_chemical_formula_sum            'C24 H17 F10 N3 O2'
_chemical_formula_weight         569.41
_chemical_name_systematic
;
Benzyl N,N-bis[2-(pentafluoroanilino)ethyl]carbamate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6382(7)
_cell_length_b                   14.9272(15)
_cell_length_c                   40.857(4)
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.49
_cell_volume                     4658.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            25323
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0347P)^2^+2.4908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4174
_reflns_number_total             5603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3060.cif
_cod_data_source_block           I
_cod_database_code               2016349
_cod_database_fobs_code          2016349