Information card for entry 8101517

Structure parameters

• Common name: 1,8-diamino-octane zirconium bis(nitrilotriacetate) dihydrate
• Formula: C20 H38 N4 O14 Zr
• Calculated formula: C20 H38 N4 O14 Zr
• SMILES: [Zr]123456([N](CC(=O)O2)(CC(=O)O1)CC(=O)O6)[N](CC(=O)O3)(CC(=O)O4)CC(=O)O5.[NH3+]CCCCCCCC[NH3+].O.O
• Title of publication: Crystal structure of 1,8-diaminooctane zirconium bis(nitrilotriacetate) dihydrate, (NH~3~(CH~2~)~8~NH~3~)Zr(N(CH~2~COO)~3~)~2~ · 2 H~2~O
• Authors of publication: Haussühl, Eiken; Giester, Gerald; Tillmanns, Ekkehart
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 3
• Pages of publication: 373 - 374
• a: 10.491 ± 0.004 Å
• b: 9.314 ± 0.004 Å
• c: 26.586 ± 0.008 Å
• α: 90°
• β: 92.131 ± 0.01°
• γ: 90°
• Cell volume: 2595.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0756
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No