Crystallography Open Database

Information card for entry 2239460

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Structure parameters

Chemical name	1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane
Formula	C8 H16 N4
Calculated formula	C8 H16 N4
SMILES	C1CN2CN3CN1CN(C2)CC3
Title of publication	Redetermination of 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane
Authors of publication	Rivera, Augusto; Ríos-Motta, Jaime; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	o266
a	7.4065 ± 0.0007 Å
b	7.4065 ± 0.0007 Å
c	7.6235 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	418.2 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181894 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94.	2239460.cif 2239460.hkl
181313	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94.	2239460.cif 2239460.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239460.cif 2239460.hkl
110743	2014-04-19	cif/ hkl/ Adding structures of 2239460 via cif-deposit CGI script.	2239460.cif 2239460.hkl