Information card for entry 7111345

Structure parameters

• Formula: C24 H24 Ti2
• Calculated formula: C24 H24 Ti2
• SMILES: [C]123=[C]4(C[Ti]56789%10%11%1224([cH]2[cH]8[cH]7[cH]6[cH]52)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)[Ti]2456789%103(C1)([cH]1[cH]6[cH]5[cH]4[cH]21)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene
• Authors of publication: Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe; Parameswaran, Pattiyil; Jemmis, Eluvathingal D.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 18
• Pages of publication: 2074 - 2075
• a: 8.687 ± 0.002 Å
• b: 7.887 ± 0.002 Å
• c: 13.353 ± 0.003 Å
• α: 90°
• β: 90.17 ± 0.03°
• γ: 90°
• Cell volume: 914.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0888
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No