<i>N</i>-[1-Phenyl-2,5-bis(trimethylsilyl)pent-2-en-4-yn-1-yl]aniline
Burlakov, Vladimir V.; Spannenberg, Anke; Bogdanov, Vyacheslav S.; Andreev, Maxim V.; Arndt, Perdita; Rosenthal, Uwe; IUCrData 1 (2016) x161559–; doi:10.1107/S2414314616015595

data_1544253
_publ_section_title
;
 <i>N</i>-[1-Phenyl-2,5-bis(trimethylsilyl)pent-2-en-4-yn-1-yl]aniline
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161559
_journal_paper_doi               10.1107/S2414314616015595
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C23 H31 N Si2'
_chemical_formula_moiety         'C23 H31 N Si2'
_chemical_formula_sum            'C23 H31 N Si2'
_chemical_formula_weight         377.67
_chemical_name_systematic
;
<i>N</i>-[1-Phenyl-2,5-bis(trimethylsilyl)pent-2-en-4-yn-1-yl]aniline
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                65.2268(6)
_cell_angle_beta                 67.0573(6)
_cell_angle_gamma                71.9789(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0662(5)
_cell_length_b                   11.1661(5)
_cell_length_c                   11.2508(5)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.37
_cell_volume                     1144.57(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.030
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.306
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.4111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4641
_reflns_number_total             5526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1544253
_cod_database_fobs_code          1544253
_shelx_hkl_checksum              10120
_shelx_res_checksum              69993