Information card for entry 7705489

Structure parameters

• Formula: C6 H14 Al N O10
• Calculated formula: C6 H14 Al N O10
• SMILES: [Al]123([OH2])([OH2])[N](CC(=O)O1)(CC(=O)O2)CC(=O)O3.O.O
• Title of publication: Al(III)-NTA-fluoride: a simple model system for Al-F binding with interesting thermodynamics.
• Authors of publication: Hacaperková, Eliška; Jaroš, Adam; Kotek, Jan; Notni, Johannes; Straka, Michal; Kubíček, Vojtěch; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 39
• Pages of publication: 13726 - 13736
• a: 11.9061 ± 0.0006 Å
• b: 14.6917 ± 0.0007 Å
• c: 13.867 ± 0.0006 Å
• α: 90°
• β: 95.546 ± 0.002°
• γ: 90°
• Cell volume: 2414.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No