Information card for entry 7715340

Structure parameters

• Formula: C21 H17 Fe3 N O6 S2
• Calculated formula: C21 H17 Fe3 N O6 S2
• SMILES: C1N(C[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)C/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: A cross-metathesis approach for polymetallic [FeFe]-hydrogenase mimics.
• Authors of publication: Aguado, Sergio; García-Álvarez, Pablo; Cabeza, Javier A.; Casarrubios, Luis; Sierra, Miguel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3756 - 3764
• a: 7.5495 ± 0.0002 Å
• b: 10.6591 ± 0.0003 Å
• c: 28.6528 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2305.72 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No