Information card for entry 7114479

Structure parameters

• Formula: C91 H27 N O
• Calculated formula: C91 H27 N O
• SMILES: O=C(C1C23C41c1c5c6c2c2c7c8c6c6c9c%10c8c8c%11c%12c%10c%10c%13c%14c%12c%12c%15c%16c%14c%14c%17c%18c%16c%16c%19c%20c%18c%18c(c4c%20c4c3c2c2c(c%194)c(c(c2c78)c%11%12)c%15%16)c1c1c(c(c(c1c%17%18)c%13%14)c9%10)c56)c1ccc2c3ccc(N(c4ccccc4)c4ccccc4)cc3C(c2c1)(CC)CC
• Title of publication: Synthesis of C60-diphenylaminofluorene dyad with large 2PA cross-sections and efficient intramolecular two-photon energy transfer
• Authors of publication: Chiang, Long Y.; Padmawar, Prashant A.; Canteenwala, Taizoon; Tan, Loon-Seng; He, Guang S.; Kannan, Ramamurthi; Vaia, Richard; Lin, Tzu-Chau; Zheng, Qingdong; Prasad, Paras N.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1854
• a: 10.001 ± 0.0001 Å
• b: 19.579 ± 0.0002 Å
• c: 25.715 ± 0.0003 Å
• α: 90°
• β: 93.051 ± 0.001°
• γ: 90°
• Cell volume: 5028.11 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.151
• Weighted residual factors for significantly intense reflections: 0.1279
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No