Information card for entry 4088769

Structure parameters

• Formula: C19 H26 Cl5 N Ta2
• Calculated formula: C19 H26 Cl5 N Ta2
• SMILES: [Ta]1234(Cl)(Cl)[Cl][Ta]56789(Cl)(Cl)[n]%10c([C@@H]9C[C@@H]([C]48=[C]37([C]26(=[C]15CC)CC)CC)C)cccc%10.[Ta]1234(Cl)(Cl)[Cl][Ta]56789(Cl)(Cl)[n]%10c([C@H]9C[C@H]([C]48=[C]37([C]26(=[C]15CC)CC)CC)C)cccc%10
• Title of publication: Synthesis and Reactions of Ditantalum—Allyl Complexes Derived from Intramolecular C‒H Bond Activation of the Methylene of the Ethyl Group Bound to Ditantallacyclopentadiene
• Authors of publication: Yamamoto, Keishi; Nagae, Haruki; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 14
• Pages of publication: 2384
• a: 14.511 ± 0.005 Å
• b: 22.423 ± 0.008 Å
• c: 14.415 ± 0.005 Å
• α: 90°
• β: 96.026 ± 0.005°
• γ: 90°
• Cell volume: 4664 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No