Information card for entry 4024828

Structure parameters

• Common name: rotaxane500nm
• Formula: C70 H60 N6 O6
• Calculated formula: C70 H60 N6 O6
• SMILES: N1C(=O)c2cc(C(=O)NCc3ccc(CNC(=O)c4cc(C(=O)NCc5ccc(C1)cc5)ccc4)cc3)ccc2.N([C]1C(=O)[C](C1=O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Squaraine Rotaxanes with Boat Conformation Macrocycles
• Authors of publication: Na Fu; Jeffrey M. Baumes; Easwaran Arunkumar; Bruce C. Noll; Bradley D. Smith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6462 - 6468
• a: 10.5354 ± 0.0004 Å
• b: 15.9438 ± 0.0006 Å
• c: 18.2433 ± 0.0007 Å
• α: 104.095 ± 0.002°
• β: 100.631 ± 0.002°
• γ: 103.265 ± 0.002°
• Cell volume: 2797.5 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No