Information card for entry 4122464

Structure parameters

• Formula: C32 H30 Fe O3 P2 Pd S2
• Calculated formula: C32 H30 Fe O3 P2 Pd S2
• SMILES: [Pd]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1
• Title of publication: Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel.
• Authors of publication: Huynh, Mioy T.; Schilter, David; Hammes-Schiffer, Sharon; Rauchfuss, Thomas B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 35
• Pages of publication: 12385 - 12395
• a: 8.8996 ± 0.0008 Å
• b: 12.883 ± 0.0011 Å
• c: 14.7781 ± 0.0013 Å
• α: 104.639 ± 0.001°
• β: 106.725 ± 0.001°
• γ: 90.984 ± 0.001°
• Cell volume: 1562.6 ± 0.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No