Crystallography Open Database

Information card for entry 7240819

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Structure parameters

Common name	dicyclohexylammonium phenylacetate
Formula	C20 H31 N O2
Calculated formula	C20 H31 N O2
SMILES	O=C([O-])Cc1ccccc1.[NH2+](C1CCCCC1)C1CCCCC1
Title of publication	Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts
Authors of publication	Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
Journal of publication	CrystEngComm
Year of publication	2020
a	5.5919 ± 0.001 Å
b	10.782 ± 0.002 Å
c	15.271 ± 0.003 Å
α	93.444 ± 0.003°
β	93.522 ± 0.003°
γ	94.507 ± 0.003°
Cell volume	914.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0534
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240819.cif
253705	2020-07-04	cif/ Adding structures of 7240818, 7240819, 7240820, 7240821, 7240822, 7240823, 7240824 via cif-deposit CGI script.	7240819.cif