Information card for entry 4132477

Structure parameters

• Formula: C27 H24 Cu Fe2 N5 O5 S2
• Calculated formula: C27 H24 Cu Fe2 N5 O5 S2
• SMILES: [Cu]123([N]#C[Fe]45([Fe]6([S]4CCC[S]56)(C#[O])(C#[O])C#[O])(C#[O])C#[O])[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
• Title of publication: Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process.
• Authors of publication: Sil, Debangsu; Martinez, Zachary; Ding, Shengda; Bhuvanesh, Nattamai; Darensbourg, Donald J.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 31
• Pages of publication: 9904 - 9911
• a: 8.954 ± 0.003 Å
• b: 13.437 ± 0.004 Å
• c: 24.882 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.7 ± 1.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No