Information card for entry 1542586

Structure parameters

• Formula: C80 H75 B F24 Fe3 N O4 P4 S2
• Calculated formula: C80 H75 B F24 Fe3 N O4 P4 S2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)C#[N][Fe]123([Fe]4([H]1)([S]2CCC[S]34)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)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: 13.352 ± 0.005 Å
• b: 13.623 ± 0.005 Å
• c: 24.074 ± 0.008 Å
• α: 92.828 ± 0.005°
• β: 94.41 ± 0.005°
• γ: 99.584 ± 0.005°
• Cell volume: 4296 ± 3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No