Crystallography Open Database

Information card for entry 4124723

Preview

Coordinates	4124723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 O2
Calculated formula	C11 H10 O2
SMILES	C\1(=C/c2ccccc2)CCOC1=O
Title of publication	Surface and Bulk Effects in Photochemical Reactions and Photomechanical Effects in Dynamic Molecular Crystals.
Authors of publication	Nath, Naba K.; Runčevski, Tomče; Lai, Chia-Yun; Chiesa, Matteo; Dinnebier, Robert E.; Naumov, Panče
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13866 - 13875
a	10.938 ± 0.005 Å
b	5.933 ± 0.003 Å
c	14.23 ± 0.006 Å
α	90°
β	108.714 ± 0.006°
γ	90°
Cell volume	874.6 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0419
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
170075 (current)	2015-11-06	cif/ Updating files of 4124722, 4124723, 4124724, 4124725 Original log message: Adding full bibliography for 4124722--4124725.cif.	4124723.cif
169646	2015-10-22	cif/ Adding structures of 4124723 via cif-deposit CGI script.	4124723.cif