Information card for entry 4024131

Structure parameters

• Formula: C22 H26 N6 O2
• Calculated formula: C22 H26 N6 O2
• SMILES: O1CCN=Cc2cccc(C=NCCOCCN=Cc3cccc(C=NCC1)n3)n2
• Title of publication: Equilibrating Dynamic [2]Rotaxanes
• Authors of publication: Philip C. Haussmann; Saeed I. Khan; J. Fraser Stoddart
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6708 - 6713
• a: 7.3056 ± 0.0014 Å
• b: 9.6015 ± 0.0018 Å
• c: 15.749 ± 0.003 Å
• α: 90°
• β: 101.937 ± 0.003°
• γ: 90°
• Cell volume: 1080.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No