Crystallography Open Database

Information card for entry 7222399

Preview

Coordinates	7222399.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methyl-triphenyl-germane
Chemical name	Methyltriphenyl germanium
Formula	C19 H18 Ge
Calculated formula	C19 H18 Ge
SMILES	c1(ccccc1)[Ge](c1ccccc1)(c1ccccc1)C
Title of publication	A quantum mechanical alternative to the Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids.
Authors of publication	Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	43
Pages of publication	28866 - 28878
a	18.5689 ± 0.0002 Å
b	9.5521 ± 0.0001 Å
c	18.3723 ± 0.0002 Å
α	90°
β	107.433 ± 0.001°
γ	90°
Cell volume	3109.05 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0518
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
171367 (current)	2015-12-09	cif/ Updating files of 7222399 Original log message: Adding full bibliography for 7222399.cif.	7222399.cif
159538	2015-10-02	cif/ Adding structures of 7222399 via cif-deposit CGI script.	7222399.cif