Crystallography Open Database

Information card for entry 7240822

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Structure parameters

Common name	dibutylammonium diphenylacetate
Formula	C22 H31 N O2
Calculated formula	C22 H31 N O2
SMILES	O=C([O-])C(c1ccccc1)c1ccccc1.[NH2+](CCCC)CCCC
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	21.61 ± 0.003 Å
b	8.5291 ± 0.0011 Å
c	21.825 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4022.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7240822.cif
253705	2020-07-04	cif/ Adding structures of 7240818, 7240819, 7240820, 7240821, 7240822, 7240823, 7240824 via cif-deposit CGI script.	7240822.cif