Crystallography Open Database

Information card for entry 7713068

Preview

Coordinates	7713068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O
Calculated formula	C21 H20 N2 O
SMILES	Oc1c(/N=C(/N2CCCC2)c2c3ccccc3ccc2)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	8.7993 ± 0.0002 Å
b	9.56 ± 0.0003 Å
c	11.033 ± 0.0004 Å
α	92.371 ± 0.002°
β	100.401 ± 0.002°
γ	114.782 ± 0.002°
Cell volume	821.64 ± 0.05 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7713068.cif