Crystal structure of 1,2-bis(2,6-dimethylphenyl)-3-phenylguanidine
Han, Hongfei; Guo, Zhiqiang; Wei, Xuehong; Acta Crystallographica Section E 71 (2015) o506–o507; doi:10.1107/S2056989015011822

data_2240879
_publ_section_title
;
 Crystal structure of 1,2-bis(2,6-dimethylphenyl)-3-phenylguanidine
;
_journal_coeditor_code           PK2556
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o506
_journal_page_last               o507
_journal_paper_doi               10.1107/S2056989015011822
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H25 N3'
_chemical_formula_moiety         'C23 H25 N3'
_chemical_formula_sum            'C23 H25 N3'
_chemical_formula_weight         343.46
_chemical_name_systematic
;
1,2-Bis(2,6-dimethylphenyl)-3-phenylguanidine
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.003(7)
_cell_length_b                   7.924(3)
_cell_length_c                   13.056(5)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.78
_cell_volume                     1966.0(13)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10737
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2649
_reflns_number_total             3547
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2556sup1.cif
_cod_data_source_block           I
_cod_database_code               2240879
_cod_database_fobs_code          2240879