Information card for entry 1551923

Structure parameters

• Formula: C108 H72 Cl6 N18 O27
• Calculated formula: C80.5 H74 Cl2 N14 O11
• SMILES: c12c3cc[n+](cc3)Cc3ccc(cc3)C=NNC(=O)c3cc(c4cc5cc(c4)c4cc(C(=O)NN=Cc6ccc(C[n+]7ccc(c(n1)nc(n2)c1cc[n+](cc1)Cc1ccc(cc1)C=NNC(=O)c1cc5ccc1OCCN(C)C)cc7)cc6)c(OCCN(C)C)cc4)ccc3OCCN(C)C.O.O.O.O.CC(=O)C.[Cl-].[Cl-]
• Title of publication: Quantitative self-assembly of a purely organic three-dimensional catenane in water
• Authors of publication: Hao Li; Huacheng Zhang; Aaron D. Lammer; Ming Wang; Xiaopeng Li; Vincent M. Lynch; Jonathan L. Sessler
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 1003 - 1008
• a: 19.4062 ± 0.0015 Å
• b: 30.4471 ± 0.0016 Å
• c: 19.8996 ± 0.0008 Å
• α: 90°
• β: 101.576 ± 0.006°
• γ: 90°
• Cell volume: 11518.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2648
• Residual factor for significantly intense reflections: 0.144
• Weighted residual factors for significantly intense reflections: 0.4037
• Weighted residual factors for all reflections included in the refinement: 0.451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No