Crystallography Open Database

Information card for entry 4507671

Preview

Coordinates	4507671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 N2 O10
Calculated formula	C16 H30 N2 O10
SMILES	O1CC[NH2+]CC1.O1CC[NH2+]CC1.[O-]C(=O)CCC(=O)[O-].OC(=O)CCC(=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	14.253 ± 0.016 Å
b	17.64 ± 0.02 Å
c	18.279 ± 0.017 Å
α	90°
β	120.75 ± 0.07°
γ	90°
Cell volume	3950 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1677
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	4507671.cif
85614	2013-05-07	cif/ Adding structures of 4507669, 4507670, 4507671, 4507672, 4507673 via cif-deposit CGI script.	4507671.cif