Crystallography Open Database

Information card for entry 4502985

Preview

Coordinates	4502985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O3
Calculated formula	C10 H12 O3
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	13.8863 ± 0.0014 Å
b	10.647 ± 0.0013 Å
c	13.9018 ± 0.0017 Å
α	90°
β	114.787 ± 0.0033°
γ	90°
Cell volume	1866 ± 0.4 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/a 1
Hall space group symbol	-P 2yab
RFsqd	0.14346
Goodness-of-fit parameter for all reflections	1.32
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
179560 (current)	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.	4502985.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502985.cif
37810	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502985 via cif-deposit CGI script.	4502985.cif