Information card for entry 4086895

Structure parameters

• Formula: C64 H102 S2 Si4 Ti2
• Calculated formula: C64 H102 S2 Si4 Ti2
• SMILES: [Ti]123456789%10([Ti]%11%12%13%14%15%16%17%18(Sc%19ccccc%19)([c]%19([Si](C(C)C)(C(C)C)C(C)C)[c]%204%13[c]1%11([c]3([Si](C(C)C)(C(C)C)C(C)C)[cH]5[cH]7%20)[cH]%18[cH]%17%19)[c]1([Si](C(C)C)(C(C)C)C(C)C)[c]32%12[c]6%15([cH]%14[cH]%161)[c]8([Si](C(C)C)(C(C)C)C(C)C)[cH]%10[cH]93)Sc1ccccc1
• Title of publication: Reactivity of a Dititanium Bis(pentalene) Complex toward Heteroallenes and Main-Group Element‒Element Bonds
• Authors of publication: Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F. Geoffrey N.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 14.3166 ± 0.0006 Å
• b: 15.1682 ± 0.0005 Å
• c: 20.1061 ± 0.0009 Å
• α: 93.573 ± 0.003°
• β: 108.624 ± 0.004°
• γ: 105.973 ± 0.003°
• Cell volume: 3923.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No