Crystallography Open Database

Information card for entry 4105362

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Structure parameters

Formula	C39 H47 B N6
Calculated formula	C39 H47 B N6
SMILES	[NH+]1=C2N(CCCN2CCC1)CN1C2=NCCCN2CCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A Theoretical and Experimental Study
Authors of publication	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 publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16858 - 16868
a	10.3288 ± 0.0003 Å
b	12.5828 ± 0.0003 Å
c	14.4276 ± 0.0004 Å
α	110.315 ± 0.002°
β	99.272 ± 0.001°
γ	100.188 ± 0.002°
Cell volume	1679.67 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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