Information card for entry 7109844

Structure parameters

• Formula: C52 H92 Si4 Ti2
• Calculated formula: C52 H92 Si4 Ti2
• SMILES: [c]12([cH]3[cH]4[c]567[c]891[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]5%11%12%13%14791%10[c]179[c]%105([c]5([cH]%15[cH]1[Ti]23468%149%105%15)[Si](C(C)C)(C(C)C)C(C)C)[cH]%11[cH]%12[c]%137[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Bis(pentalene)di-titanium: a bent double-sandwich complex with a very short Ti-Ti bond
• Authors of publication: Alexander F. R. Kilpatrick; Jennifer C. Green; F. Geoffrey N. Cloke; Nikolaos Tsoureas
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9434
• a: 13.055 ± 0.007 Å
• b: 13.064 ± 0.005 Å
• c: 19.698 ± 0.01 Å
• α: 95.75 ± 0.06°
• β: 103.67 ± 0.07°
• γ: 119.44 ± 0.03°
• Cell volume: 2748 ± 3 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: 0.1117
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No