Information card for entry 4305002

Structure parameters

• Common name: iron(III) pyridylacetylacetonate
• Chemical name: tris-[3-(4-pyridinyl)2,4-pentanedionato]iron
• Formula: C30 H30 Fe N3 O6
• Calculated formula: C30 H30 Fe N3 O6
• SMILES: [Fe]123(OC(=C(C(=[O]1)C)c1ccncc1)C)([O]=C(C)C(=C(O2)C)c1ccncc1)OC(=C(C(=[O]3)C)c1ccncc1)C
• Title of publication: A Nanoporous Ag-Fe Mixed-Metal-Organic Framework Exhibiting Single-Crystal-to-Single-Crystal Transformations upon Guest Exchange
• Authors of publication: Yixun Zhang; Banglin Chen; Frank R. Fronczek; Andrew W. Maverick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4433 - 4435
• a: 11.043 ± 0.001 Å
• b: 20.532 ± 0.002 Å
• c: 12.745 ± 0.001 Å
• α: 90°
• β: 106.241 ± 0.007°
• γ: 90°
• Cell volume: 2774.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No