Information card for entry 8101408

Structure parameters

• Common name: bis(1,5 diamino-2-methyl-pentane) bis(zirconium) tetra(nitrilotriacetate) tetrahydrate
• Formula: C18 H34 N4 O14 Zr
• Calculated formula: C36 H68 N8 O28 Zr2
• SMILES: [Zr]123456([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[N](CC(=O)O4)(CC(=O)O5)CC(=O)O6.O.O.[NH3+]CC(C)CCC[NH3+]
• Title of publication: Crystal structure of 1,5-diamino-2-methylpentane zirconium bis(nitrilotriacetate) dihydrate, NH~3~(CH~2~)~3~CHCH~3~CH~2~NH~3~ Zr[N(CH~2~COO)~3~]~2~ · 2H~2~O
• Authors of publication: Haussuühl, Eiken; Schreuer, Juergen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 71 - 73
• a: 17.379 ± 0.003 Å
• b: 9.637 ± 0.002 Å
• c: 30.759 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5151.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0582
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No