Crystallography Open Database

Information card for entry 1100118

Preview

Coordinates	1100118.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium bis(aquapentafluoroaluminate) dihydrate
Formula	C10 H36 Al2 F10 N4 O4
Calculated formula	C10 H36 Al2 F10 N4 O4
SMILES	[Al](F)(F)(F)(F)(F)[OH2].[Al](F)(F)(F)(F)(F)[OH2].O.O.[NH2+]1CC[NH2+]CCC[NH2+]CC[NH2+]CCC1
Title of publication	1,4,8,11-Tetraazacyclodecane-1,4,8,11-tetraium bis(aquapentafluoroaluminate) dihydrate
Authors of publication	Goreshnik, E.; Leblanc, M.; Maisonneuve, V.
Journal of publication	Acta Crystallographica, Section E: Structure Reports Online
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	1059 - 1061
a	8.493 ± 0.0008 Å
b	8.932 ± 0.001 Å
c	13.434 ± 0.002 Å
α	90°
β	97.141 ± 0.008°
γ	90°
Cell volume	1011.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1639
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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