Crystallography Open Database

Information card for entry 4111054

Preview

Coordinates	4111054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 N Na O6 P2
Calculated formula	C8 H18 N Na O6 P2
SMILES	C1CC(CCCC1)[NH2+]C(P(=O)([O-])O)P(=O)(O)[O-].[Na+]
Title of publication	Solid-State NMR, Crystallographic, and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes
Authors of publication	Junhong Mao; Sujoy Mukherjee; Yong Zhang; Rong Cao; John M. Sanders; Yongcheng Song; Yonghui Zhang; Gary A. Meints; Yi Gui Gao; Dushyant Mukkamala; Michael P. Hudock; Eric Oldfield
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14485 - 14497
a	6.258 ± 0.003 Å
b	6.413 ± 0.003 Å
c	17.221 ± 0.009 Å
α	85.515 ± 0.009°
β	84.998 ± 0.009°
γ	71.069 ± 0.009°
Cell volume	650.3 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4111054.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111054.cif
60578	2012-06-15	cif/ Adding structures of 4111054 via cif-deposit CGI script.	4111054.cif