Crystallography Open Database

Information card for entry 7225196

Preview

Coordinates	7225196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O3
Calculated formula	C12 H12 O3
SMILES	O=C(O)/C=C\c1c(OCC=C)cccc1
Title of publication	Solid-state photochemistry of cis-cinnamic acids: a competition between [2 + 2] addition and cis‒trans isomerization
Authors of publication	Veerakanellore, Giri Babu; Captain, Burjor; Ramamurthy, V.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4708
a	4.0982 ± 0.0003 Å
b	13.3942 ± 0.0009 Å
c	20.0019 ± 0.0014 Å
α	90°
β	91.125 ± 0.001°
γ	90°
Cell volume	1097.73 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0622
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
185212 (current)	2016-08-07	cif/ Updating files of 7225194, 7225195, 7225196, 7225197, 7225198, 7225199, 7225200, 7225201, 7225202 Original log message: Adding full bibliography for 7225194--7225202.cif.	7225196.cif
182890	2016-05-12	cif/ Adding structures of 7225194, 7225195, 7225196, 7225197, 7225198, 7225199, 7225200, 7225201, 7225202 via cif-deposit CGI script.	7225196.cif