Crystallography Open Database

Information card for entry 4502984

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Structure parameters

Formula	C5 H6 O
Calculated formula	C5 H6 O
Title of publication	Structure Analysis of Molecular Compounds withZ′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives
Authors of publication	Das, Uday; Chattopadhyay, Basab; Mukherjee, Monika; Mukherjee, Alok K.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	466
a	17.3804 ± 0.0012 Å
b	6.1389 ± 0.0005 Å
c	16.9998 ± 0.0012 Å
α	90°
β	91.0253 ± 0.0035°
γ	90°
Cell volume	1813.5 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
RFsqd	0.07285
Goodness-of-fit parameter for all reflections	1.49
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502984.cif
179560	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29.	4502984.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502984.cif
37809	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502984 via cif-deposit CGI script.	4502984.cif