Synthesis and structure of bifunctional N-alkylbenzimidazole phenylboronate derivatives.
Blatch, Alexandrea J.; Chetina, Olga V.; Howard, Judith A. K.; Patrick, Leonard G. F.; Smethurst, Christian A.; Whiting, Andrew; Organic & biomolecular chemistry 4 (2006) 3297–3302; doi:10.1039/b607127a

data_7151270
_publ_section_title
;
 Synthesis and structure of bifunctional N-alkylbenzimidazole
 phenylboronate derivatives.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3297
_journal_page_last               3302
_journal_paper_doi               10.1039/b607127a
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C51 H51 B3 N6 O3'
_chemical_formula_sum            'C51 H51 B3 N6 O3'
_chemical_formula_weight         828.41
_chemical_name_systematic
;
tris{2-(N-n-butyl-benzimidazole)phenyl}-boroxin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.48(3)
_cell_angle_beta                 73.58(3)
_cell_angle_gamma                70.65(3)
_cell_formula_units_Z            2
_cell_length_a                   11.223(2)
_cell_length_b                   13.252(3)
_cell_length_c                   16.734(3)
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      59.802
_cell_measurement_theta_min      4.532
_cell_volume                     2218.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       \w-scan
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
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_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
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_refine_diff_density_min         -0.241
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_refine_ls_number_reflns         7766
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_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151270