Information card for entry 7025068

Structure parameters

• Formula: C60 H72 N2 Ni2 P S3
• Calculated formula: C60 H72 N2 Ni2 P S3
• SMILES: [Ni]1234[Ni]5([S]1CC[N]3(CCC[N]4(CC[S]25)CC)CC)(Sc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• Title of publication: A dinuclear nickel complex modeling of the Ni(d)(II)-Ni(p)(I) state of the active site of acetyl CoA synthase.
• Authors of publication: Matsumoto, Tsuyoshi; Ito, Mikinao; Kotera, Mai; Tatsumi, Kazuyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 2995 - 2997
• a: 13.54 ± 0.0017 Å
• b: 14.7402 ± 0.0019 Å
• c: 27.322 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5453 ± 1.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No