Information card for entry 7105757

Structure parameters

• Formula: C16 H18 N6 O2
• Calculated formula: C16 H18 N6 O2
• SMILES: C1(=O)NCc2cccc(CNC(=O)NCc3cccc(CN1)n3)n2
• Title of publication: Guest induced transformations of assembled pyridyl bis-urea macrocycles
• Authors of publication: Kinkini Roy; Chun Wang; Mark Smith; Mahender Dewal; Arief Wibowo; Julius Brown; Shuguo Ma; Linda Shimizu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 277
• a: 9.5207 ± 0.0005 Å
• b: 4.6948 ± 0.0003 Å
• c: 16.3045 ± 0.0009 Å
• α: 90°
• β: 90.201 ± 0.001°
• γ: 90°
• Cell volume: 728.77 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No