Crystallography Open Database

Information card for entry 8101590

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Coordinates	8101590.cif

Structure parameters

Common name	bis(butylamine) zirconium bis(nitrilotriacetate) dihydrate
Formula	C20 H40 N4 O14 Zr
Calculated formula	C20 H40 N4 O14 Zr
SMILES	[Zr]123456([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[N](CC(=O)O4)(CC(=O)O5)CC(=O)O6.[NH3+]CCCC.[NH3+]CCCC.O.O
Title of publication	Crystal structure of the low temperature phase of bis(butylamine) zirconium bis(nitrilotriacetate) dihydrate, [NH~3~(CH~2~)~4~]~2~Zr [N(CH~2~COO)~3~]~2~ ·2H~2~O
Authors of publication	Hausühl, Eiken; Giester, Gerald; Tillmanns, Ekkehart
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	4
Pages of publication	571 - 573
a	10.054 ± 0.002 Å
b	13.01 ± 0.003 Å
c	20.87 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2729.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0467
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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