Five related <i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamides
Boeré, René T.; Roemmele, Tracey L.; Suduweli Kondage, Savini; Zhou, Jiamin; Parvez, Masood; Acta Crystallographica Section C 67 (2011) o273–o277; doi:10.1107/S0108270111023985

data_2018210
_publ_section_title
;
 Five related
 <i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamides
;
_journal_coeditor_code           YP3005
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o273
_journal_page_last               o277
_journal_paper_doi               10.1107/S0108270111023985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H7 Cl3 F3 N3'
_chemical_formula_moiety         'C10 H7 Cl3 F3 N3'
_chemical_formula_sum            'C10 H7 Cl3 F3 N3'
_chemical_formula_weight         332.54
_chemical_melting_point          370
_chemical_name_common
;
trichloromethylimidoyl-4-trifluoromethylbenzamidine
;
_chemical_name_systematic
;
4-trifluoromethyl-<i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-
1-carboximidamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.505(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2939(17)
_cell_length_b                   8.3914(13)
_cell_length_c                   13.505(2)
_cell_measurement_reflns_used    8858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.47
_cell_volume                     1274.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18460
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.577
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0459P)^2^+1.1890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2862
_reflns_number_total             3191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3005.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018210
_cod_database_fobs_code          2018210