Information card for entry 4109906

Structure parameters

• Common name: CB10 melanime
• Formula: C90 H189 I2 N52 O71.5
• Calculated formula: C90 H90 I2 N52 O22
• SMILES: [I-].[I-].N12C3N4C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N(C3N(C1=O)C2)C4.[NH3+]Cc1ccc(cc1)Nc1nc(=O)[nH]c(n1)Nc1cccc2c(Nc3[nH]c(=O)nc(Nc4ccc(C[NH3+])cc4)n3)cccc12
• Title of publication: Refolding Foldamers: Triazene-Arylene Oligomers That Change Shape with Chemical Stimuli
• Authors of publication: Simin Liu; Peter Y. Zavalij; Yiu-Fai Lam; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11232 - 11241
• a: 30.756 ± 0.003 Å
• b: 14.2653 ± 0.0013 Å
• c: 31.74 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13926 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No