Crystallography Open Database

Information card for entry 4124725

Preview

Coordinates	4124725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O4
Calculated formula	C22 H20 O4
SMILES	C12(CCOC1=O)C(c1ccccc1)C1(C2c2ccccc2)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	11.769 ± 0.004 Å
b	6.0891 ± 0.0019 Å
c	12.403 ± 0.004 Å
α	90°
β	108.842 ± 0.005°
γ	90°
Cell volume	841.2 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0378
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1003
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.	4124725.cif
169648	2015-10-22	cif/ Adding structures of 4124725 via cif-deposit CGI script.	4124725.cif