Crystallography Open Database

Information card for entry 4518053

Preview

Coordinates	4518053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O
Calculated formula	C12 H16 O
Title of publication	trans-Selective and Switchable Arene Hydrogenation of Phenol Derivatives
Authors of publication	Wollenburg, Marco; Heusler, Arne; Bergander, Klaus; Glorius, Frank
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	19
Pages of publication	11365 - 11370
a	14.6389 ± 0.0003 Å
b	5.303 ± 0.0001 Å
c	13.1361 ± 0.0003 Å
α	90°
β	106.994 ± 0.001°
γ	90°
Cell volume	975.23 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256999 (current)	2020-10-04	cif/ Updating files of 4518051, 4518052, 4518053, 4518054 Original log message: Adding full bibliography for 4518051--4518054.cif.	4518053.cif
256531	2020-09-19	cif/ Adding structures of 4518051, 4518052, 4518053, 4518054 via cif-deposit CGI script.	4518053.cif