Information card for entry 1550630

Structure parameters

• Formula: C44 H99 Fe N13 O5
• Calculated formula: C44 H99 Fe N13 O5
• SMILES: [Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.O.N#CC.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Tuning the Formal Potential of Ferrocyanide over a 2.1 V Range
• Authors of publication: McNicholas, Brendon James; Grubbs, Robert H.; Winkler, Jay; Gray, Harry B.; Despagnet-Ayoub, Emmanuelle
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.3801 ± 0.0006 Å
• b: 15.2273 ± 0.0006 Å
• c: 22.2072 ± 0.0009 Å
• α: 90°
• β: 92.0316 ± 0.0014°
• γ: 90°
• Cell volume: 5535.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No