Crystallography Open Database

Information card for entry 4507670

Preview

Coordinates	4507670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 N O5
Calculated formula	C8 H13 N O5
SMILES	O1CC[NH2+]CC1.O=C(O)/C=C\C(=O)[O-]
Title of publication	Understanding the Effects of Ionicity in Salts, Solvates, Co-Crystals, Ionic Co-Crystals, and Ionic Liquids, Rather than Nomenclature, Is Critical to Understanding Their Behavior
Authors of publication	Kelley, Steven P.; Narita, Asako; Holbrey, John D.; Green, Keith D.; Reichert, W. Matthew; Rogers, Robin D.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	965
a	9.075 ± 0.003 Å
b	10.526 ± 0.004 Å
c	10.954 ± 0.004 Å
α	66.29 ± 0.02°
β	83.87 ± 0.02°
γ	88.28 ± 0.02°
Cell volume	952.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0989
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
179612 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76.	4507670.cif
85614	2013-05-07	cif/ Adding structures of 4507669, 4507670, 4507671, 4507672, 4507673 via cif-deposit CGI script.	4507670.cif