Information card for entry 4316973

Structure parameters

• Formula: C49 H36 Cl2 Fe4 Ni O12 P2 S6
• Calculated formula: C49 H36 Cl2 Fe4 Ni O12 P2 S6
• SMILES: [Ni]1([S]=C2[Fe]3([Fe]([S]3CC)(S2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([S]=C2[Fe]3([Fe]([S]3CC)(S2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[P](c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthetic and Structural Investigations of Linear and Macrocyclic Nickel/Iron/Sulfur Cluster Complexes
• Authors of publication: Li-Cheng Song; Yu-Long Li; Ling Li; Zhen-Chao Gu; Qing-Mei Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10174 - 10182
• a: 13.768 ± 0.002 Å
• b: 13.877 ± 0.002 Å
• c: 15.743 ± 0.003 Å
• α: 98.289 ± 0.006°
• β: 102.325 ± 0.012°
• γ: 92.974 ± 0.009°
• Cell volume: 2897.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No