1,8-Bis(dimethylethyleneguanidino)naphthalene
Kawahata, Masatoshi; Ishikawa, Tsutomu; Yamaguchi, Kentaro; Acta Crystallographica Section E 62 (2006) o4549–o4550; doi:10.1107/S1600536806037032

data_2210560
_publ_section_title
;
 1,8-Bis(dimethylethyleneguanidino)naphthalene
;
_journal_coeditor_code           CV2111
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4549
_journal_page_last               o4550
_journal_paper_doi               10.1107/S1600536806037032
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H26 N6'
_chemical_formula_moiety         'C20 H26 N6'
_chemical_formula_sum            'C20 H26 N6'
_chemical_formula_weight         350.47
_chemical_name_systematic
;
1,8-Bis(dimethylethyleneguanidino)naphthalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.4589(12)
_cell_length_b                   36.168(5)
_cell_length_c                   17.943(2)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.25
_cell_volume                     5483.7(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         12973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0468P)^2^+0.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                7208
_reflns_number_total             12973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2111.cif
_cod_data_source_block           I
_cod_original_cell_volume        5483.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210560
_cod_database_fobs_code          2210560