Crystallography Open Database

Information card for entry 7225252

Preview

Coordinates	7225252.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methyl propionate
Chemical name	Methyl propanoate
Formula	C4 H8 O2
Calculated formula	C4 H8 O2
SMILES	O=C(OC)CC
Title of publication	The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica.
Authors of publication	McFarlane, Andrew R.; Geller, Hannah; Silverwood, Ian P.; Cooper, Richard I.; Watkin, David J.; Parker, Stewart F.; Winfield, John M.; Lennon, David
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	17210 - 17216
a	5.9523 ± 0.0005 Å
b	6.7864 ± 0.0005 Å
c	12.7209 ± 0.0011 Å
α	87.987 ± 0.003°
β	89.585 ± 0.003°
γ	84.399 ± 0.004°
Cell volume	511.08 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0893
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for all reflections	0.212
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	0.8768
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
185665 (current)	2016-08-07	cif/ Updating files of 7225252 Original log message: Adding full bibliography for 7225252.cif.	7225252.cif
182987	2016-05-17	cif/ Adding structures of 7225252 via cif-deposit CGI script.	7225252.cif