Information card for entry 4315222

Structure parameters

• Formula: C16 H3 Fe5 N Ni O15
• Calculated formula: C16 H3 Fe5 N Ni O15
• SMILES: [Ni]123456([Fe]789([Fe]%10%11%12([Fe]%1317([Fe]12%10([Fe]38%11([C]49%12%131)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C6=O)(C#[O])(C#[O])C5=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[NH3]
• 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: 20.8118 ± 0.0011 Å
• b: 10.3605 ± 0.0005 Å
• c: 10.7284 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2313.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No