Information card for entry 7011557

Structure parameters

• Common name: Complex 3
• Formula: C34 H39 Cl Fe N3 Ni O P2 S3
• Calculated formula: C34 H39 Cl Fe N3 Ni O P2 S3
• Title of publication: Nickel‒iron‒sulfur complexes: approaching structural analogues of the active sites of NiFe-hydrogenase and carbon monoxide dehydrogenase/acetyl-CoA synthase
• Authors of publication: Smith, Matt C.; Barclay, J. Elaine; Cramer, Stephen P.; Davies, Sian C.; Gu, Wei-Wei; Hughes, David L.; Longhurst, Steven; Evans, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 2641
• a: 11.9861 ± 0.0015 Å
• b: 19.719 ± 0.003 Å
• c: 15.709 ± 0.002 Å
• α: 90°
• β: 103.345 ± 0.01°
• γ: 90°
• Cell volume: 3612.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.0714
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No