Information card for entry 4113085

Structure parameters

• Formula: C31 H20 Cl3 N3 O3 Ru
• Calculated formula: C31 H20 Cl3 N3 O3 Ru
• SMILES: [Ru]12345(n6c7c(c8c6cccc8)c6C(=O)N(C(=O)c6c6ccc[n]1c76)Cc1ccccc1)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51.C(Cl)(Cl)Cl
• Title of publication: An Organometallic Inhibitor for Glycogen Synthase Kinase 3
• Authors of publication: Howard Bregman; Douglas S. Williams; G. Ekin Atilla; Patrick J. Carroll; Eric Meggers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13594 - 13595
• a: 11.6076 ± 0.0005 Å
• b: 17.6809 ± 0.0007 Å
• c: 27.2021 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5582.8 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No