Information card for entry 4309838

Structure parameters

• Common name: Fe2O(O2CCH2C10H7)2Tp2
• Formula: C46 H44 B2 Fe2 N14 O5
• Calculated formula: C46 H44 B2 Fe2 N14 O5
• SMILES: [BH]12n3[n](ccc3)[Fe]34([n]5n1ccc5)([O]=C(Cc1ccc5ccccc5c1)O[Fe]15([n]6n([BH](n7[n]1ccc7)n1[n]5ccc1)ccc6)(O3)[O]=C(Cc1ccc3ccccc3c1)O4)[n]1n2ccc1.N#CC.N#CC
• Title of publication: Intramolecular Energy Transfer Involving Heisenberg Spin-Coupled Dinuclear Iron-Oxo Complexes
• Authors of publication: Laura B. Picraux; Amanda L. Smeigh; Dong Guo; James K. McCusker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7846 - 7859
• a: 15.412 ± 0.003 Å
• b: 23.799 ± 0.005 Å
• c: 13.06 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4790.3 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No