Crystallography Open Database

Information card for entry 7004732

Preview

Coordinates	7004732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H4 N5 Na O4
Calculated formula	C H4 N5 Na O4
SMILES	c1([n-]nnn1)N(=O)=O.[Na+].O.O
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	6.4266 ± 0.0009 Å
b	7.8747 ± 0.0014 Å
c	8.18 ± 0.003 Å
α	104.663 ± 0.013°
β	109.778 ± 0.015°
γ	110.281 ± 0.015°
Cell volume	331.67 ± 0.17 Å³
Cell temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
179751 (current)	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.	7004732.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004732.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004732.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.	7004732.cif