Information card for entry 4024829

Structure parameters

• Formula: C81 H73 Cl3 N6 O6
• Calculated formula: C81 H73 Cl3 N6 O6
• SMILES: O=C1[C](C(=O)[C]1c1ccc(N(Cc2ccc(cc2)C)Cc2ccc(cc2)C)cc1)c1ccc(N(Cc2ccc(cc2)C)Cc2ccc(cc2)C)cc1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(c2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1c2.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: 13.5542 ± 0.0007 Å
• b: 15.7453 ± 0.0008 Å
• c: 16.3164 ± 0.0008 Å
• α: 95.972 ± 0.002°
• β: 105.166 ± 0.002°
• γ: 93.929 ± 0.002°
• Cell volume: 3326 ± 0.3 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: 0.0635
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No