Crystallography Open Database

Information card for entry 1519847

1519846 << 1519847 >> 1519848

Preview

Coordinates	1519847.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dimethylcyclohexylammonium bicarbonate
Formula	C9 H19 N O3
Calculated formula	C9 H19 N O3
SMILES	[NH+](C1CCCCC1)(C)C.C(=O)(O)[O-]
Title of publication	Density Functional Theory Analysis of the Impact of Steric Interaction on the Function of Switchable Polarity Solvents.
Authors of publication	McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	22
Pages of publication	6766
a	16.8512 ± 0.001 Å
b	11.1738 ± 0.0008 Å
c	11.0083 ± 0.0008 Å
α	90°
β	104.138 ± 0.003°
γ	90°
Cell volume	2010 ± 0.2 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	0.0563
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
138292 (current)	2015-06-05	cif/ Updating files of 1519847 Original log message: Adding full bibliography for 1519847.cif.	1519847.cif
137161	2015-05-22	cif/ Adding structures of 1519847 via cif-deposit CGI script.	1519847.cif