Crystallography Open Database

Information card for entry 4507673

Preview

Coordinates	4507673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O6
Calculated formula	C20 H22 N2 O6
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	9.782 ± 0.003 Å
b	14.397 ± 0.005 Å
c	13.986 ± 0.005 Å
α	90°
β	105.785 ± 0.006°
γ	90°
Cell volume	1895.4 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0552
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4507673.cif
85614	2013-05-07	cif/ Adding structures of 4507669, 4507670, 4507671, 4507672, 4507673 via cif-deposit CGI script.	4507673.cif