Information card for entry 7025125

Structure parameters

• Formula: C42 H67 Co Fe2 N3 O14
• Calculated formula: C42 H67 Co Fe2 N3 O14
• SMILES: O1[Fe]234([O]5[Fe]6([O]=C(O3)C(C)(C)C)(OC(=[O]2)C(C)(C)C)([O]=C(O[Co]25([O]=C1C(C)(C)C)([O]=C(O6)C(C)(C)C)[n]1c(c3[n]2cccc3)cccc1)C(C)(C)C)[OH2])[O]=C(O4)C(C)(C)C.C(#N)C
• Title of publication: Rational design of covalently bridged [FeIII2MIIO] clusters
• Authors of publication: Alborés, Pablo; Rentschler, Eva
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 5005
• a: 11.4643 ± 0.0004 Å
• b: 12.0792 ± 0.0005 Å
• c: 19.953 ± 0.0007 Å
• α: 77.597 ± 0.002°
• β: 88.046 ± 0.002°
• γ: 72.215 ± 0.002°
• Cell volume: 2568.15 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No