Crystallography Open Database

Information card for entry 8104828

Preview

Coordinates	8104828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,3,3-triphenylpropionic acid
Chemical name	3,3,3-triphenylpropionic acid
Formula	C21 H18 O2
Calculated formula	C21 H18 O2
SMILES	OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Redetermination of the crystal structure of 3,3,3-triphenylpropanoic acid, C21H18O2 – Deposition of hydrogen atomic coordinates
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	349 - 351
a	9.8213 ± 0.0006 Å
b	9.9212 ± 0.0006 Å
c	10.04 ± 0.0006 Å
α	65.51 ± 0.002°
β	63.539 ± 0.002°
γ	84.842 ± 0.002°
Cell volume	791.59 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1101
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
273891 (current)	2022-03-22	cif/ Adding structures of 8104828 via cif-deposit CGI script.	8104828.cif