Information card for entry 4512004

Structure parameters

• Formula: C90 H78 Fe O18 P3
• Calculated formula: C90 H78 Fe O18 P3
• SMILES: [Fe]123(OC4=CC(=O)C(=O)C=C4O3)(OC3=CC(=O)C(=O)C=C3O2)OC2=CC(=O)C(=O)C=C2O1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O.O
• Title of publication: Hydrogen-Bonded Supramolecular Architectures Based on Tris(Hydranilato)Metallate(III) (M = Fe, Cr) Metallotectons
• Authors of publication: Atzori, Matteo; Marchiò, Luciano; Clérac, Rodolphe; Serpe, Angela; Deplano, Paola; Avarvari, Narcis; Mercuri, Maria Laura
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5938
• a: 13.704 ± 0.003 Å
• b: 17.106 ± 0.004 Å
• c: 19.923 ± 0.005 Å
• α: 77.007 ± 0.004°
• β: 84.696 ± 0.005°
• γ: 64.123 ± 0.004°
• Cell volume: 4094.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No