Information card for entry 4314109

Structure parameters

• Formula: C21 H40 Fe N4 O3
• Calculated formula: C21 H40 Fe N4 O3
• SMILES: [Fe](C#[O])(C#[O])(C#[O])(C#N)C#N.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Protonation Studies of the New Iron Carbonyl Cyanidetrans-[Fe(CO)3(CN)2]2-: Implications with Respect to Hydrogenases
• Authors of publication: Ajay Kayal; Thomas B. Rauchfuss
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5046 - 5048
• a: 9.775 ± 0.004 Å
• b: 15.764 ± 0.007 Å
• c: 16.184 ± 0.007 Å
• α: 90°
• β: 90.429 ± 0.008°
• γ: 90°
• Cell volume: 2493.8 ± 1.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No