Information card for entry 1507980

Structure parameters

• Common name: C3(Cl)2
• Formula: C246 H375 Cl3 Fe N51 Na O52
• Calculated formula: C246 H375 Cl3 Fe N51 Na O52
• SMILES: c12ccc(c[n]2[Fe]23([n]4c1ccc(c4)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)([n]1c(ccc(c1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)c1ccc(c[n]21)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)[n]1c(ccc(c1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)=[O])c1ccc(c[n]31)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC.[Cl-].[Cl-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.[Na+].[Cl-].O.O.O.O
• Title of publication: Chiral information harvesting in dendritic metallopeptides.
• Authors of publication: Ousaka, Naoki; Takeyama, Yuki; Iida, Hiroki; Yashima, Eiji
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 856 - 861
• a: 19.1682 ± 0.0012 Å
• b: 36.703 ± 0.002 Å
• c: 40.905 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28778 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.1644
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.3283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No