Crystallography Open Database

Information card for entry 1508429

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Structure parameters

Formula	C7 H17 N7 O
Calculated formula	C7 H17 N7 O
SMILES	[n-]1c(N)nnn1.O.N12CC[NH+](CC2)CC1
Title of publication	1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates
Authors of publication	Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	1
Pages of publication	96 - 104
a	8.8064 ± 0.0003 Å
b	11.1285 ± 0.0003 Å
c	10.5456 ± 0.0003 Å
α	90°
β	102.894 ± 0.003°
γ	90°
Cell volume	1007.43 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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 all reflections	0.0563
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508429.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508429.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508429.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508429.cif
69152	2012-12-03	cif/ Adding structures of 1508429 via cif-deposit CGI script.	1508429.cif