Crystallography Open Database

Information card for entry 4111048

Preview

Coordinates	4111048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H23 N3 O11 P2
Calculated formula	C10 H23 N3 O11 P2
SMILES	P(=O)(O)(O)C(P(=O)([O-])O)Nc1[nH]cc[n+]1c1ccccc1.O.O.O.O.O
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	8.6608 ± 0.0018 Å
b	14.173 ± 0.003 Å
c	15.231 ± 0.003 Å
α	90°
β	102.704 ± 0.003°
γ	90°
Cell volume	1823.8 ± 0.6 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	0.0581
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111048.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111048.cif
60572	2012-06-15	cif/ Adding structures of 4111048 via cif-deposit CGI script.	4111048.cif