Crystallography Open Database

Information card for entry 1554038

Preview

Coordinates	1554038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 O2
Calculated formula	C4 H6 O2
SMILES	C(=O)(C(=C)C)O
Title of publication	Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction.
Authors of publication	Marshall, William G.; Urquhart, Andrew J.; Oswald, Iain D. H.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	36
Pages of publication	12147 - 12154
a	3.614 ± 0.0007 Å
b	16.42 ± 0.003 Å
c	6.773 ± 0.003 Å
α	90°
β	90.36 ± 0.03°
γ	90°
Cell volume	401.9 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	1700000 kPa
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	0.1112
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for all reflections	0.1434
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
236475 (current)	2019-11-24	cif/ Adding structures of 1554038 via cif-deposit CGI script.	1554038.cif