Crystallography Open Database

Information card for entry 7120666

7120665 << 7120666 >> 7120667

Preview

Coordinates	7120666.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclohexyldimethylammonium bicarbonate
Chemical name	cyclohexyldimethylammonium bicarbonate
Formula	C9 H19 N O3
Calculated formula	C9 H19 N O3
SMILES	[NH+](C1CCCCC1)(C)C.C(=O)(O)[O-]
Title of publication	Self-assembly of molecular ions via like-charge ion interactions and through-space defined organic domains
Authors of publication	McNally, Joshua S.; Wang, Xiaoping; hoffmann, christina; Wilson, Aaron Doyle
Journal of publication	Chem. Commun.
Year of publication	2017
a	16.8486 ± 0.0006 Å
b	11.1632 ± 0.0004 Å
c	10.9951 ± 0.0005 Å
α	90°
β	104.09 ± 0.003°
γ	90°
Cell volume	2005.79 ± 0.14 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	0.0547
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	neutrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7120666.cif
200948	2017-09-16	cif/ Adding structures of 7120666 via cif-deposit CGI script.	7120666.cif