Information card for entry 4107323

Structure parameters

• Formula: C73 H119.5 Cl2 N12.5 O34 Zn
• Calculated formula: C73 H95.5 Cl2 N12.5 O34 Zn
• SMILES: [Zn]123([N](C)(CC[N]2(C)[C@@H](C)C(=[O]3)NC(C)(C)C(=O)N/C(=C\c2ccccc2)C(=O)NC(C)(C)C(=O)N/C(=C\c2ccccc2)C(=O)NC(C)(C)C(=O)OC)[C@@H](C)C(=[O]1)NC(C)(C)C(=O)N/C(=C\c1ccccc1)C(=O)NC(C)(C)C(=O)N/C(=C\c1ccccc1)C(=O)NC(C)(C)C(=O)OC)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].N#CC.Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Time-Programmed Peptide Helix Inversion of a Synthetic Metal Complex Triggered by an Achiral NO3- Anion
• Authors of publication: Hiroyuki Miyake; Hiroshi Kamon; Ikuko Miyahara; Hideki Sugimoto; Hiroshi Tsukube
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 792 - 793
• a: 15.19 ± 0.003 Å
• b: 16.496 ± 0.003 Å
• c: 43.489 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10897 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.192
• Residual factor for significantly intense reflections: 0.1634
• Weighted residual factors for significantly intense reflections: 0.3946
• Weighted residual factors for all reflections included in the refinement: 0.4169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No