Information card for entry 4024826

Structure parameters

• Formula: C84 H76 Br4 Cl12 N8 O7
• Calculated formula: C84 H76 Br4 Cl12 N8 O7
• SMILES: n1c2cccc1C(=O)NCc1ccc(CNC(=O)c3nc(C(=O)NCc4ccc(CNC2=O)cc4)ccc3)cc1.N(c1ccc([C]2C(=O)[C](C2=O)c2ccc(N(Cc3ccc(Br)cc3)Cc3ccc(Br)cc3)cc2)cc1)(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O(C(C)C)C(C)C
• 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: 13.5229 ± 0.0005 Å
• b: 16.5761 ± 0.0006 Å
• c: 20.5214 ± 0.0008 Å
• α: 86.498 ± 0.002°
• β: 89.086 ± 0.002°
• γ: 74.047 ± 0.002°
• Cell volume: 4414.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No