Information card for entry 7003615

Structure parameters

• Formula: C65 H64 Fe4 N8 O17
• Calculated formula: C64 H60 Fe4 N8 O16
• SMILES: [Fe]1234(Oc5ccccc5C(=[N]1O)C)Oc1ccccc1C(=[N]2[O]1[Fe]256([O]7[Fe]89(Oc%10ccccc%10C(=[N]8[O]3[Fe]381(Oc1ccccc1C(=[N]3O)C)Oc1ccccc1C(=[N]78)C)C)(Oc1ccccc1C(=[N]9O)C)[O]4[N]6=C(c1c(O5)cccc1)C)Oc1ccccc1C(=[N]2O)C)C
• Title of publication: Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
• Authors of publication: Gass, Ian A.; Milios, Constantinos J.; Collins, Anna; White, Fraser J.; Budd, Laura; Parsons, Simon; Murrie, Mark; Perlepes, Spyros P.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 2043 - 2053
• a: 13.4558 ± 0.0003 Å
• b: 18.4743 ± 0.0005 Å
• c: 26.9983 ± 0.0007 Å
• α: 90°
• β: 102.765 ± 0.001°
• γ: 90°
• Cell volume: 6545.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1546
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections: 0.2116
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No