Information card for entry 7715341

Structure parameters

• Formula: C27 H19 Fe2 N O7 Ru S2
• Calculated formula: C27 H19 Fe2 N O7 Ru 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(=O)c1ccc(cc1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Ru]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 27.1359 ± 0.0015 Å
• b: 8.2566 ± 0.0004 Å
• c: 12.5739 ± 0.0005 Å
• α: 90°
• β: 101.619 ± 0.005°
• γ: 90°
• Cell volume: 2759.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No