Information card for entry 4111505

Structure parameters

• Formula: C74 H66 N8 O8
• Calculated formula: C74 H66 N8 O8
• SMILES: C(c1ccccc1)N(c1ccc(cc1)C1=C([O-])C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C1=O)Cc1ccccc1.N1Cc2ccc(CNC(=O)c3nc(C(=O)NCc4ccc(CNC(=O)c5nc(C1=O)ccc5)cc4)ccc3)cc2.O.O
• Title of publication: Squaraine-Derived Rotaxanes: Sterically Protected Fluorescent Near-IR Dyes
• Authors of publication: Easwaran Arunkumar; Christopher C. Forbes; Bruce C. Noll; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3288 - 3289
• a: 9.7987 ± 0.0001 Å
• b: 10.9613 ± 0.0002 Å
• c: 14.49 ± 0.0002 Å
• α: 86.839 ± 0.001°
• β: 78.258 ± 0.001°
• γ: 77.305 ± 0.001°
• Cell volume: 1486.41 ± 0.04 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: 0.0559
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No