Information card for entry 7715342

Structure parameters

• Formula: C24 H14 Fe2 Mn N O9 S2
• Calculated formula: C24 H14 Fe2 Mn N O9 S2
• SMILES: C1N(C[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)c1ccc(cc1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Mn]2345(C#[O])(C#[O])C#[O]
• 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: 9.1461 ± 0.0004 Å
• b: 10.6933 ± 0.0006 Å
• c: 13.8344 ± 0.0007 Å
• α: 87.141 ± 0.004°
• β: 89.136 ± 0.004°
• γ: 78.009 ± 0.004°
• Cell volume: 1321.85 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No