Information card for entry 7102001

Structure parameters

• Formula: C140 Cl26 Ti6
• Calculated formula: C140 Cl26 Ti6
• SMILES: [C+]12c3c4c5c6c7c8c5c5c3c3c9C2(C2%10[C+]%11c%12c%13c%14c%11c%11c%15c%16c%14c%14c%17c%13c%13c%18c%12c%12c2c2c%19c%10c%11c%10c%15c%11c%15c%16c%14c%14c%16c%17c%13c%13c%17c%18c%12c%12c2c2c%18c%19c%10c%10c%11c%11c%19c%15c%14c%14c%15c%16c%13c%13c%16c%17c%12c%12c2c2c%18c%10c%11c%10c2c(c%16%12)c(c%15%13)c%10c%19%14)c2c%10c%11c1c4c1c4c%11c%11c%10c%10c%12c2c9c2c9c3c5c3c8c5c8c7c7c(c61)c4c1c%11c4c%10c6c%10c%12c2c2c%11c9c3c3c5c5c8c8c7c1c1c4c6c4c(c%102)c(c%113)c5c4c81.[Cl]12[Ti]3([Cl][Ti]1([Cl][Ti]2([Cl]3)(Cl)(Cl)Cl)(Cl)(Cl)Cl)(Cl)(Cl)Cl.[Cl]12[Ti]3([Cl][Ti]1([Cl][Ti]2([Cl]3)(Cl)(Cl)Cl)(Cl)(Cl)Cl)(Cl)(Cl)Cl
• Title of publication: Singly-bonded fullerene dimers: neutral (C(60)Cl(5))(2) and cationic (C(70))(2)(2+).
• Authors of publication: Troyanov, Sergey I; Kemnitz, Erhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2707 - 2709
• a: 10.1848 ± 0.0002 Å
• b: 13.7803 ± 0.0003 Å
• c: 16.7018 ± 0.0004 Å
• α: 86.242 ± 0.001°
• β: 89.054 ± 0.001°
• γ: 79.491 ± 0.001°
• Cell volume: 2299.79 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.91 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No