4-Methyl-<i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide
Roemmele, Tracey L.; Boeré, René T.; Acta Crystallographica Section E 67 (2011) o3137–; doi:10.1107/S1600536811044710

data_2232894
_publ_section_title
;
 4-Methyl-<i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide
;
_journal_coeditor_code           PV2466
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3137
_journal_paper_doi               10.1107/S1600536811044710
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H10 Cl3 N3'
_chemical_formula_moiety         'C10 H10 Cl3 N3'
_chemical_formula_sum            'C10 H10 Cl3 N3'
_chemical_formula_weight         278.56
_chemical_melting_point          315
_chemical_name_systematic
;
4-methyl-<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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2952(7)
_cell_length_b                   9.0696(6)
_cell_length_c                   11.5407(7)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.85
_cell_volume                     1211.90(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.015
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16754
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.8378
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.251
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.409
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2594
_reflns_number_total             2762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2466.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232894
_cod_database_fobs_code          2232894