Information card for entry 4302786

Structure parameters

• Common name: (dppe)Ni(pdt)Fe(CN)2(CO)2]
• Chemical name: diphos Nickel 1,3-propanedithiolate Iron dicyanide dicarbonyl
• Formula: C33 H30 Fe N2 Ni O2 P2 S2
• Calculated formula: C33 H30 Fe N2 Ni O2 P2 S2
• SMILES: [Fe]12([Ni]34([S]1CCC[S]24)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)(C#N)(C#[O])C#[O]
• Title of publication: Synthesis and Structure of Analogues for the Ni-Fe Site in Hydrogenase Enzymes
• Authors of publication: Jianfeng Jiang; Myriam Maruani; Jonathan Solaimanzadeh; Wenfeng Lo; Stephen A. Koch; Michelle Millar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6359 - 6361
• a: 17.895 ± 0.0012 Å
• b: 20.1718 ± 0.0013 Å
• c: 19.5362 ± 0.0013 Å
• α: 90°
• β: 113.166 ± 0.001°
• γ: 90°
• Cell volume: 6483.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No