A tripodal tris(thiophene) derivative of hexahydropyrimidine and its ladder-like extended structure
Jaganyi, Deogratius; Mambanda, Allen; Munro, Orde Q.; Acta Crystallographica Section E 63 (2007) o2388–o2390; doi:10.1107/S1600536807016017

data_2213546
_publ_section_title
;
 A tripodal tris(thiophene) derivative of hexahydropyrimidine and its
 ladder-like extended structure
;
_journal_coeditor_code           SI2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2388
_journal_page_last               o2390
_journal_paper_doi               10.1107/S1600536807016017
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H20 N2 S3'
_chemical_formula_moiety         'C18 H20 N2 S3'
_chemical_formula_sum            'C18 H20 N2 S3'
_chemical_formula_weight         360.54
_chemical_name_systematic
;
2-(2-thienyl)-1,3-bis(2-thienylmethyl)perhydropyrimidine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4391(6)
_cell_length_b                   5.9873(2)
_cell_length_c                   19.5007(7)
_cell_measurement_reflns_used    15496
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.9312
_cell_measurement_theta_min      3.6418
_cell_volume                     1802.62(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Xcalibur2 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17289
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 33
_diffrn_standards_interval_time  0
_diffrn_standards_number         16
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[CrysAlis RED (Oxford Diffraction, 2006; Blessing, 1995)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.371
_refine_ls_abs_structure_details 'Flack (1983), 2483 Friedel pairs'
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5679
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.051P)^2^+0.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                5600
_reflns_number_total             5679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2010.cif
_cod_data_source_block           I
_cod_database_code               2213546
_cod_database_fobs_code          2213546