Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>-tris[(1,3-benzothiazol-2-yl)methyl]amine
Mdluli, Velabo; Golen, James A.; Rheingold, Arnold L.; Manke, David R.; Acta Crystallographica Section E 71 (2015) o786–o787; doi:10.1107/S2056989015017417

data_2241115
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>,<i>N</i>-tris[(1,3-benzothiazol-2-yl)methyl]amine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o786
_journal_page_last               o787
_journal_paper_doi               10.1107/S2056989015017417
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H18 N4 S3'
_chemical_formula_moiety         'C24 H18 N4 S3'
_chemical_formula_sum            'C26 H23 N4 O0.5 S3'
_chemical_formula_weight         495.66
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>-Tris[(1,3-benzothiazol-2-yl)methyl]amine
;
_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                61.4710(10)
_cell_angle_beta                 88.474(2)
_cell_angle_gamma                79.1380(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6530(3)
_cell_length_b                   14.3098(6)
_cell_length_c                   14.5822(7)
_cell_measurement_reflns_used    6510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.13
_cell_volume                     1194.61(9)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus ROTATING ANODE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0612P)^2^+0.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3767
_reflns_number_total             4691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2141sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H23 N4 O0.50 S3'
_cod_database_code               2241115
_cod_database_fobs_code          2241115