Crystallography Open Database

Information card for entry 7713066

Preview

Coordinates	7713066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N2 O
Calculated formula	C9 H12 N2 O
SMILES	Oc1c(/N=C/N(C)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	21.7702 ± 0.0006 Å
b	21.957 ± 0.0006 Å
c	7.2513 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3466.18 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
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.	7713066.cif