Information card for entry 4088767

Structure parameters

• Formula: C58 H64 Cl10 Ta4
• Calculated formula: C58 H64 Cl10 Ta4
• SMILES: C1([C]2([Ta]345([C]=1([C@@H](C)C(=C3c1ccccc1)c1ccccc1)[Ta]1([Cl]4)([C]=25CC)(Cl)[Cl][Ta]23([C]4(=[C]5(C(=[C]62[C@H](C)C(=C(c2ccccc2)[Ta]456([Cl]3)(Cl)Cl)c2ccccc2)CC)CC)CC)(Cl)[Cl]1)(Cl)Cl)CC)CC.c1ccccc1
• 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: 9.4688 ± 0.0009 Å
• b: 12.3457 ± 0.0012 Å
• c: 12.8125 ± 0.0012 Å
• α: 92.462 ± 0.004°
• β: 95.7 ± 0.003°
• γ: 93.168 ± 0.003°
• Cell volume: 1486.3 ± 0.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0139
• Residual factor for significantly intense reflections: 0.0128
• Weighted residual factors for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No