Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A Theoretical and Experimental Study
Martyn P. Coles; Pedro J. Aragón-Sáez; Sarah H. Oakley; Peter B. Hitchcock; Matthew G. Davidson; Zvonimir B. Maksić; Robert Vianello; Ivo Leito; Ivari Kaljurand; David C. Apperley; Journal of the American Chemical Society 131 (2009) 16858–16868; doi:10.1021/ja906618g

data_4105364
_publ_contact_author_address
;Department of Chemistry
University of Sussex
Falmer
Brighton BN1 9QJ
UK
;
_publ_contact_author_email       m.p.coles@sussex.ac.uk
_publ_contact_author_name        'Martyn P. Coles'
_publ_section_title
;
 Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A
 Theoretical and Experimental Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16858
_journal_page_last               16868
_journal_paper_doi               10.1021/ja906618g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C39 H47 B N6'
_chemical_formula_weight         610.64
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                99.863(4)
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_cell_measurement_temperature    50(2)
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_cell_measurement_theta_min      2.94
_cell_volume                     1600.23(16)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.625
_diffrn_measured_fraction_theta_max 0.625
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ccd
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           Compound1B@50K
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