Information card for entry 7115239

Structure parameters

• Formula: C34 H36 Cl Fe N Ni O2 P2 S3
• Calculated formula: C34 H36 Cl Fe N Ni O2 P2 S3
• SMILES: [Ni]12([S]3[Fe]45([S]1CC[N]5(CC3)CCS4)(C#[O])C#[O])(Cl)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structure of a thiolate-bridged nickel‒iron complex: towards a mimic of the active site of NiFe-hydrogenase
• Authors of publication: Davies, Sian C.; Evans, David J.; Hughes, David L.; Longhurst, Steven; Roger Sanders, J.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 1935
• a: 11.563 ± 0.0011 Å
• b: 12.068 ± 0.002 Å
• c: 12.348 ± 0.002 Å
• α: 91.563 ± 0.013°
• β: 91.289 ± 0.01°
• γ: 92.839 ± 0.01°
• Cell volume: 1719.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1296
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.1513
• Weighted residual factors for significantly intense reflections: 0.1125
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No