Information card for entry 8101590

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 ų
• 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 Fobs: No