Design, synthesis and structural studies of meta-xylyl linked bis-benzimidazolium salts: potential anticancer agents against human colon cancer
Rosenani A Haque; Muhammad Adnan Iqbal; Mohamed B Khadeer Ahamed; AMS Abdul Majid; Zena A Abdul Hameed; Chemistry Central Journal 6 (2012) 68–; doi:10.1186/1752-153X-6-68

data_1547253
_publ_section_title
;
 Design, synthesis and structural studies of meta-xylyl linked
 bis-benzimidazolium salts: potential anticancer agents against human
 colon cancer
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              68
_journal_paper_doi               10.1186/1752-153X-6-68
_journal_volume                  6
_journal_year                    2012
_chemical_formula_sum            'C36 H32 Br2 N4'
_chemical_formula_weight         680.48
_space_group_IT_number           2
_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
_cell_angle_alpha                84.9630(10)
_cell_angle_beta                 75.9750(10)
_cell_angle_gamma                87.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0707(3)
_cell_length_b                   11.3028(3)
_cell_length_c                   14.8929(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1800.80(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9480
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.5609
_exptl_absorpt_correction_T_min  0.3635
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0706P)^2^+1.3184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                7421
_reflns_number_total             9480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2012_502_MOESM3_ESM.cif
_cod_data_source_block           lad92br_sq
_cod_database_code               1547253