Information card for entry 7052215

Structure parameters

• Formula: C31 H45 Fe N O11
• Calculated formula: C31 H45 Fe N O11
• SMILES: [N]123[Fe](Oc4c(cc(cc4C(C)(C)c4ccccc4)C(C)(C)c4ccccc4)C1)(OC(=O)C2)(OC(=O)C3)([OH2])[OH]CC.O.O.O.O
• Title of publication: Self-assembly of FeIII complexes via hydrogen bonded water molecules into supramolecular coordination networks
• Authors of publication: McKeogh, Ian; Hill, Jonathan P.; Collins, Emily S.; McCabe, Thomas; Powell, Annie K.; Schmitt, Wolfgang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 1882
• a: 44.988 ± 0.018 Å
• b: 9.206 ± 0.004 Å
• c: 16.552 ± 0.006 Å
• α: 90°
• β: 108.938 ± 0.007°
• γ: 90°
• Cell volume: 6484 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No