Crystallography Open Database

Information card for entry 7705783

Preview

Coordinates	7705783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H16 N25 Na5 O5 S2
Calculated formula	C4 H16 N25 Na5 O5 S2
Title of publication	A pentazolate-based bowl-shaped molecular container.
Authors of publication	Cao, Yuteng; Huang, Shiliang; Zhang, Qinghua; Zhang, Wenquan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	48
Pages of publication	17542 - 17546
a	9.3283 ± 0.0009 Å
b	30.151 ± 0.003 Å
c	9.6156 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2704.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
260754 (current)	2021-01-07	cif/ Updating files of 7705783 Original log message: Adding full bibliography for 7705783.cif.	7705783.cif
259397	2020-12-01	cif/ Adding structures of 7705783 via cif-deposit CGI script.	7705783.cif