3,5-Bis[(dimethylamino)methyl]-1-nitro-4-(trimethylsilyl)benzene
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Slagt, Martijn Q.; Koten, Gerard van; Acta Crystallographica Section E 63 (2007) o2588–o2589; doi:10.1107/S1600536807019095

data_2213361
_publ_section_title
;
 3,5-Bis[(dimethylamino)methyl]-1-nitro-4-(trimethylsilyl)benzene
;
_journal_coeditor_code           HB2379
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2588
_journal_page_last               o2589
_journal_paper_doi               10.1107/S1600536807019095
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H27 N3 O2 Si'
_chemical_formula_moiety         'C15 H27 N3 O2 Si'
_chemical_formula_sum            'C15 H27 N3 O2 Si'
_chemical_formula_weight         309.49
_chemical_name_systematic
;
3,5-Bis[(dimethylamino)methyl]-1-nitro-4-(trimethylsilyl)benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.0826(7)
_cell_angle_beta                 73.6940(8)
_cell_angle_gamma                73.5679(9)
_cell_formula_units_Z            8
_cell_length_a                   14.2353(2)
_cell_length_b                   16.1402(2)
_cell_length_c                   17.1387(3)
_cell_measurement_reflns_used    71004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.04
_cell_volume                     3556.62(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'manual editing of SHELXL97 (Sheldrick, 1997) output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37090
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0674P)^2^+1.78P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                9550
_reflns_number_total             13201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2379.cif
_cod_data_source_block           I
_cod_original_cell_volume        3556.63(9)
_cod_database_code               2213361
_cod_database_fobs_code          2213361