Information card for entry 2242584

Structure parameters

• Chemical name: (Carbonyl-1κ<i>C</i>)(1η^5^-pentamethylcyclopentadienyl)(μ-2,3,9,10-tetramethyl-1,4,8,11-tetrathiaundeca-2,9-diene-1,11-diido-1κ^2^<i>S</i>,<i>S</i>''':2κ^4^<i>S</i>,<i>S</i>',<i>S</i>'',<i>S</i>''')ironnickel(<i>Fe</i>—<i>Ni</i>) hexafluorophosphate
• Formula: C22 H33 F6 Fe Ni O P S4
• Calculated formula: C22 H33 F6 Fe Ni O P S4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]162345([S]2C(=C([S]3CCC[S]4C(=C([S]1[Ni]6234)C)C)C)C)C#[O])C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and interplanar fold
• Authors of publication: Harrison, Daniel J.; Lough, Alan J.; Fekl, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1222 - 1226
• a: 15.4081 ± 0.0003 Å
• b: 18.3762 ± 0.0003 Å
• c: 19.2154 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5440.69 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes