Information card for entry 4311934

Structure parameters

• Formula: C17 H29 Co Fe N9 O2 S2
• Calculated formula: C17 H29 Co Fe N9 O2 S2
• SMILES: C1C2(C[NH]3CC[S]4CCC[S]5CC[NH]1[Co]345([NH2]2)[N]#C[Fe](C#N)(C#N)(C#N)(C#N)C#N)C.O.O
• Title of publication: Oxidation of Mixed-Valence CoIII/FeII Complexes Reversed at High pH: A Kinetico-Mechanistic Study of Water Oxidation
• Authors of publication: Paul V. Bernhardt; Fernando Bozoglian; Brendan P. Macpherson; Manuel Martínez; André E. Merbach; Gabriel González; Beatriz Sienra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7187 - 7195
• a: 11.6307 ± 0.0007 Å
• b: 14.659 ± 0.001 Å
• c: 14.613 ± 0.001 Å
• α: 90°
• β: 90.763 ± 0.005°
• γ: 90°
• Cell volume: 2491.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No