Information card for entry 4511942

Structure parameters

• Formula: C16 H12 Al2 N2 O16
• Calculated formula: C16 H12 Al2 N2 O16
• SMILES: C1(=O)c2cc(cc3C(=O)O[Al]4(O1)([OH2])([n]23)[OH][Al]12([n]3c(C(=O)O1)cc(cc3C(=O)O2)C(=O)O)([OH]4)[OH2])C(=O)O
• Title of publication: Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building Units in a MIL-53 Type Framework
• Authors of publication: Wharmby, Michael T.; Snoyek, Malte; Rhauderwiek, Timo; Ritter, Knut; Stock, Norbert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5310
• a: 13.663 ± 0.0008 Å
• b: 11.7211 ± 0.0008 Å
• c: 6.4221 ± 0.0004 Å
• α: 90°
• β: 99.7 ± 0.005°
• γ: 90°
• Cell volume: 1013.77 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0828
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No