Crystallography Open Database

Information card for entry 4124722

Preview

Coordinates	4124722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 O2
Calculated formula	C11 H10 O2
SMILES	O1C(=O)C(=C\c2ccccc2)\CC1
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	11.0362 ± 0.0011 Å
b	5.9699 ± 0.0006 Å
c	14.2914 ± 0.0015 Å
α	90°
β	108.041 ± 0.003°
γ	90°
Cell volume	895.3 ± 0.16 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0483
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4124722.cif
169645	2015-10-22	cif/ Adding structures of 4124722 via cif-deposit CGI script.	4124722.cif