Crystallography Open Database

Information card for entry 4111047

Preview

Coordinates	4111047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 N2 O7 P2
Calculated formula	C7 H14 N2 O7 P2
SMILES	P(=O)(O)([O-])C(P(=O)(O)O)CNc1cccc[nH+]1.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	17.136 ± 0.005 Å
b	7.522 ± 0.002 Å
c	18.116 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2335.1 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4111047.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111047.cif
60571	2012-06-15	cif/ Adding structures of 4111047 via cif-deposit CGI script.	4111047.cif