Information card for entry 7112980

Structure parameters

• Formula: C97 H32 Cl3 N5
• Calculated formula: C97 H32 Cl3 N5
• SMILES: Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.N#CC1=C(C(=C(C#N)C#N)[C@@]23[C@@]41[C@]1(c5c6[C@@]2(c2c7c8c9c%10c%11c%12c%13c%14c%15c(c5c5c1c1c%16c%17c5c%15c5c%17c%15c%17c%18c5c%14c%11c%18c5c%11c%17c%14c%17c%18c%11c(c%105)c8c5c7c3c3c(c%185)c%17c(c%16c%15%14)c1c43)c%13c6c2c9%12)C(C)C)C#N)c1ccc(N(C)C)cc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.N#CC1=C(C(=C(C#N)C#N)[C@]23[C@]41[C@@]1(c5c6[C@]2(c2c7c8c9c%10c%11c%12c%13c%14c%15c(c5c5c1c1c%16c%17c5c%15c5c%17c%15c%17c%18c5c%14c%11c%18c5c%11c%17c%14c%17c%18c%11c(c%105)c8c5c7c3c3c(c%185)c%17c(c%16c%15%14)c1c43)c%13c6c2c9%12)C(C)C)C#N)c1ccc(N(C)C)cc1
• Title of publication: Unprecedented thermal rearrangement of push-pull-chromophore-[60]fullerene conjugates: formation of chiral 1,2,9,12-tetrakis-adducts.
• Authors of publication: Yamada, Michio; Schweizer, W. Bernd; Schoenebeck, Franziska; Diederich, François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5334 - 5336
• a: 9.962 ± 0.0007 Å
• b: 17.8492 ± 0.0009 Å
• c: 18.4538 ± 0.0012 Å
• α: 64.282 ± 0.003°
• β: 84.813 ± 0.002°
• γ: 85.112 ± 0.002°
• Cell volume: 2940.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1841
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.432
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No