Information card for entry 7003613

Structure parameters

• Formula: C64 H77 Fe2 N5 O14
• Calculated formula: C64 H77 Fe2 N5 O14
• SMILES: [Fe]1234(Oc5ccccc5C(=[N]1O[Fe]15(Oc6ccccc6C(=[N]1O3)c1ccccc1)(Oc1ccccc1C(=[N]5O)c1ccccc1)[O]4C)c1ccccc1)Oc1ccccc1C(=[N]2O)c1ccccc1.[NH+](CC)(CC)CC.OC.OC.OC.OC.OC
• 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: 10.1601 ± 0.0008 Å
• b: 15.1676 ± 0.0016 Å
• c: 21.61 ± 0.003 Å
• α: 106.158 ± 0.009°
• β: 99.287 ± 0.007°
• γ: 93.76 ± 0.005°
• Cell volume: 3135.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.162
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2216
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No