Crystallography Open Database

Information card for entry 7713067

Preview

Coordinates	7713067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O
Calculated formula	C16 H18 N2 O
SMILES	Oc1c(/N=C(N(C)C)\c2c(cccc2)C)cccc1
Title of publication	Lithium metal atoms fill vacancies in the germanium network of a type-I clathrate: Synthesis and structural characterization of Ba8Li5Ge41
Authors of publication	Ghosh, Kowsik; Ovchinnikov, Alexander; Baitinger, Michael; Krnel, Mitja; Burkhardt, Ulrich; Grin, Yuri; Bobev, Svilen
Journal of publication	Dalton Transactions
Year of publication	2023
a	16.7113 ± 0.0006 Å
b	10.8251 ± 0.0004 Å
c	15.6437 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2829.97 ± 0.18 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα~1~
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283841 (current)	2023-05-18	cif/ Adding structures of 7713066, 7713067, 7713068, 7713069, 7713070, 7713071, 7713072, 7713073, 7713074, 7713075, 7713076, 7713077, 7713078, 7713079, 7713080, 7713081, 7713082 via cif-deposit CGI script.	7713067.cif