Information card for entry 7112830

Structure parameters

• Formula: C40 H41 N3
• Calculated formula: C40 H41 N3
• SMILES: C1(C)(C)c2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(C(C)(C)c5cc1c1ccc6cccc7c6c1c5cc7)[nH]4)[nH]3)[nH]2
• Title of publication: Anion-modulated, highly sensitive supramolecular fluorescence chemosensor for C(70).
• Authors of publication: Yoo, Jaeduk; Kim, Youngmee; Kim, Sung-Jin; Lee, Chang-Hee
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 30
• Pages of publication: 5449 - 5451
• a: 10.0878 ± 0.0011 Å
• b: 32.621 ± 0.004 Å
• c: 10.2902 ± 0.0011 Å
• α: 90°
• β: 109.273 ± 0.002°
• γ: 90°
• Cell volume: 3196.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No