Crystallography Open Database

Information card for entry 7212494

Preview

Coordinates	7212494.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenylethylammonium diphenylacetate diphenylacetic acid
Formula	C36 H35 N O4
Calculated formula	C36 H35 N O4
SMILES	O=C([O-])C(c1ccccc1)c1ccccc1.O=C(O)C(c1ccccc1)c1ccccc1.[NH3+]CCc1ccccc1
Title of publication	Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
Authors of publication	Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2398
a	28.1285 ± 0.0003 Å
b	10.8367 ± 0.0001 Å
c	9.7154 ± 0.0001 Å
α	90°
β	97.1 ± 0.001°
γ	90°
Cell volume	2938.74 ± 0.05 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	0.0527
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180455 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/24.	7212494.cif
93052	2014-01-12	cif/ Adding structures of 7212486, 7212487, 7212488, 7212489, 7212490, 7212491, 7212492, 7212493, 7212494 via cif-deposit CGI script.	7212494.cif