Information card for entry 4339087

Structure parameters

• Formula: C42 H24 Fe2 N6 Na O12
• Calculated formula: C42 H24 Fe2 N6 Na O12
• SMILES: C1(C(=O)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3)=O.[Na+].c1ccc2ccc3ccc[n]4c3c2[n]1[Fe]124([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13
• Title of publication: Self-Assembly of Two Chiral Supramolecules with Three-Dimensional Porous Host Frameworks: (Delta){[Fe(II)(phen)(3)][Fe(III)Na(C(2)O(4))(3)]}(n)() and Its Enantiomer.
• Authors of publication: Li, Pei-zhou; Lu, Xiao-ming; Liu, Bo; Wang, Shuo; Wang, Xiao-jun
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5823 - 5825
• a: 16.115 ± 0.002 Å
• b: 16.115 ± 0.002 Å
• c: 16.115 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4185 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No