Information card for entry 1542585

Structure parameters

• Formula: C20.2 H22.23 B F4 Fe3 N4.6 O6.72 S2
• Calculated formula: C20.2 H22.234 B F4 Fe3 N4.6 O6.717 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(N=O)([N]#C[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)=C1N(C=CN1C)C.[B](F)(F)(F)[F-].O.N#CC
• Title of publication: Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase
• Authors of publication: Lunsford, Allen M.; Beto, Christopher C.; Ding, Shengda; Erdem, Özlen F.; Wang, Ning; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3710
• a: 10.4593 ± 0.0005 Å
• b: 11.6085 ± 0.0006 Å
• c: 12.256 ± 0.0006 Å
• α: 76.988 ± 0.002°
• β: 85.341 ± 0.002°
• γ: 81.75 ± 0.002°
• Cell volume: 1433.02 ± 0.12 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 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: 0.0658
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No