Crystallography Open Database

Information card for entry 7247947

Preview

Coordinates	7247947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 N6 O
Calculated formula	C10 H20 N6 O
SMILES	O.[NH3+]C12CC3CC(C2)CC(C1)C3.[n-]1nnnn1
Title of publication	Can cage-like cations function as antagonistic ions towards pentazolate anions?
Authors of publication	Jiang, Tianyu; Xia, Honglei; Zhang, Wenquan; Cai, Ziwu; Song, Siwei; Liu, Tianlin
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	7
Pages of publication	977 - 984
a	9.515 ± 0.003 Å
b	12.609 ± 0.004 Å
c	11.115 ± 0.004 Å
α	90°
β	103.185 ± 0.008°
γ	90°
Cell volume	1298.4 ± 0.7 Å³
Cell temperature	296.25 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1561
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.2125
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
290153 (current)	2024-03-04	cif/ Updating files of 7247947, 7247948 Original log message: Adding full bibliography for 7247947--7247948.cif.	7247947.cif
288662	2024-01-04	cif/ Adding structures of 7247947, 7247948 via cif-deposit CGI script.	7247947.cif