Information card for entry 4315224

Structure parameters

• Formula: C16 H3 Fe4 N Ni O13
• Calculated formula: C16 H3 Fe4 N Ni O13
• SMILES: [Ni]123([Fe]456([Fe]71([Fe]14([Fe]25([C]3671)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([N]#CC)C#[O]
• 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: 9.5977 ± 0.0005 Å
• b: 15.5438 ± 0.0008 Å
• c: 14.7267 ± 0.0008 Å
• α: 90°
• β: 91.1432 ± 0.0009°
• γ: 90°
• Cell volume: 2196.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No