Information card for entry 4109398

Structure parameters

• Formula: C14 H26 Na2 O22
• Calculated formula: C14 H26 Na2 O22
• SMILES: [Na]123(OC(=O)C45[O]1C1(C(=O)[OH]2)C2C67[O]8C9(C(=O)[OH][Na]8([OH]C(O)(C49)C17)(OC6=O)([OH2])([OH2])[OH2])C5C2(O)[OH]3)([OH2])([OH2])[OH2].O.O
• Title of publication: Synthesis of Organic Photodimeric Cage Molecules Based on Cycloaddition via Metal-Ligand Directed Assembly
• Authors of publication: Jarrod F. Eubank; Victor Ch. Kravtsov; Mohamed Eddaoudi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5820 - 5821
• a: 7.297 ± 0.003 Å
• b: 16.347 ± 0.007 Å
• c: 11.99 ± 0.004 Å
• α: 90°
• β: 126.824 ± 0.017°
• γ: 90°
• Cell volume: 1144.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No