Crystallography Open Database

Information card for entry 7004731

Preview

Coordinates	7004731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H6 Li N5 O5
Calculated formula	C H6 Li N5 O5
SMILES	c1(n(nnn1)[Li]([OH2])([OH2])[OH2])N(=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	7.6556 ± 0.0001 Å
b	13.0629 ± 0.0002 Å
c	7.3543 ± 0.0001 Å
α	90°
β	100.636 ± 0.002°
γ	90°
Cell volume	722.826 ± 0.018 Å³
Cell temperature	200 ± 2 K
Number of distinct elements	5
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	0.0293
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
209453 (current)	2018-08-07	cif/7/ Removing duplicate rows from the ATOM_TYPE loop in entries 7001893, 7004102, 7004731, 7010073, 7010074, 7010075, 7010076, 7011626, 7011627, 7011628, 7011629, 7012893, 7017017.	7004731.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.	7004731.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004731.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004731.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.	7004731.cif