Information card for entry 7004092

Structure parameters

• Chemical name: Sodium magnesium aluminium tri oxalato nonahydrate
• Formula: C6 H18 Al Mg Na O21
• Calculated formula: C6 H18 Al Mg Na O21
• SMILES: [Al]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O
• Title of publication: Revisiting the crystal structure and thermal properties of NaMgAl(oxalate)~3~·9H~2~O/Cr(iii): an extraordinary spectral hole-burning material
• Authors of publication: Riesen, Hans; Rae, A. David
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 35
• Pages of publication: 4717 - 4722
• a: 16.7348 ± 0.0004 Å
• b: 16.7348 ± 0.0004 Å
• c: 12.6333 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3064 ± 0.13 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No