Crystallography Open Database

Information card for entry 4506994

Preview

Coordinates	4506994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ferulic acid
Formula	C10 H10 O4
Calculated formula	C10 H10 O4
Title of publication	Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C‒H···O Hydrogen Bond
Authors of publication	Thomas, Sajesh P.; Pavan, Mysore S.; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6083
a	4.5887 ± 0.0001 Å
b	16.7619 ± 0.0002 Å
c	11.7853 ± 0.0002 Å
α	90°
β	91.852 ± 0.001°
γ	90°
Cell volume	906 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.025
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation probe	x-ray
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
179605 (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 4/50/69.	4506994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506994.cif
71918	2013-01-21	cif/ Adding structures of 4506994 via cif-deposit CGI script.	4506994.cif