Information card for entry 4315223

Structure parameters

• Formula: C17 H6 Fe4 N2 Ni O12
• Calculated formula: C17 H6 Fe4 N2 Ni O12
• SMILES: [Ni]1234([Fe]56([Fe]78([Fe]91([Fe]257([C]3689)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C4=O)C#[O])([N]#CC)[N]#CC
• Title of publication: Synthesis and Structural Characterization of Bimetallic Iron-Nickel Carbido Cluster Complexes
• Authors of publication: Sumit Saha; Lei Zhu; Burjor Captain
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3465 - 3472
• a: 9.604 ± 0.0003 Å
• b: 15.3859 ± 0.0006 Å
• c: 16.0687 ± 0.0006 Å
• α: 90°
• β: 106.271 ± 0.0005°
• γ: 90°
• Cell volume: 2279.31 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No