Crystallography Open Database

Information card for entry 7004733

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Structure parameters

Formula	C K N5 O2
Calculated formula	C K N5 O2
SMILES	c1([n-]nnn1)N(=O)=O.[K+]
Title of publication	Alkali metal 5-nitrotetrazolate salts: prospective replacements for service lead(ii) azide in explosive initiators
Authors of publication	Klapötke, Thomas M.; Sabaté, Carles Miró; Welch, Jan M.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	45
Pages of publication	6372 - 6380
a	4.8268 ± 0.0003 Å
b	13.1717 ± 0.0008 Å
c	7.9423 ± 0.0006 Å
α	90°
β	96.363 ± 0.007°
γ	90°
Cell volume	501.84 ± 0.06 Å³
Cell temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation probe	x-ray
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7004733.cif
179751	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/47.	7004733.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004733.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004733.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004733.cif