Information card for entry 4024827

Structure parameters

• Formula: C79.75 H71.75 Cl5.25 N8 O6
• Calculated formula: C79 H71 Cl3 N8 O6
• SMILES: N(c1ccc([C]2C(=O)[C](C2=O)c2ccc(N(Cc3ccc(cc3)C)Cc3ccc(cc3)C)cc2)cc1)(Cc1ccc(cc1)C)Cc1ccc(cc1)C.n1c2cccc1C(=O)NCc1ccc(cc1)CNC(=O)c1nc(ccc1)C(=O)NCc1ccc(cc1)CNC2=O.C(Cl)(Cl)Cl
• 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: 13.3345 ± 0.0003 Å
• b: 16.0184 ± 0.0004 Å
• c: 18.1152 ± 0.0004 Å
• α: 89.207 ± 0.002°
• β: 82.158 ± 0.002°
• γ: 77.832 ± 0.002°
• Cell volume: 3746.61 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No