Crystallography Open Database

Information card for entry 4111055

Preview

Coordinates	4111055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H19 N O6 P2
Calculated formula	C8 H19 N O6 P2
SMILES	P(=O)(O)(O)C(P(=O)(O)[O-])[NH2+]C1CCCCCC1
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	11.54 ± 0.003 Å
b	6.5177 ± 0.0016 Å
c	16.752 ± 0.004 Å
α	90°
β	91.214 ± 0.005°
γ	90°
Cell volume	1259.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4111055.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111055.cif
60579	2012-06-15	cif/ Adding structures of 4111055 via cif-deposit CGI script.	4111055.cif