Information card for entry 4086896

Structure parameters

• Formula: C64 H102 Se2 Si4 Ti2
• Calculated formula: C64 H102 Se2 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[Se]c1ccccc1)[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)[Se]c1ccccc1)[Si](C(C)C)(C(C)C)C(C)C
• 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: 15.3428 ± 0.0011 Å
• b: 17.1917 ± 0.0012 Å
• c: 24.7797 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6536.1 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No