Information card for entry 4088568

Structure parameters

• Formula: C23 H40 Cl4 N2 O2.5 Ta2
• Calculated formula: C23 H40 Cl4 N2 O2.5 Ta2
• SMILES: [Ta]12([O](C)[Ta]345(Cl)(Cl)(OC)[C]2(=[C]4([C]5(=[C]13CC)CC)CC)CC)(Cl)(Cl)[n]1ccc(N(C)C)cc1.O1CCCC1
• Title of publication: Alkyne-Induced Facile C‒C Bond Formation of Two η2-Alkynes on Dinuclear Tantalum Bis(alkyne) Complexes To Give Dinuclear Tantalacyclopentadienes
• Authors of publication: Yamamoto, Keishi; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1573
• a: 17.7796 ± 0.0012 Å
• b: 10.0943 ± 0.0006 Å
• c: 32.778 ± 0.002 Å
• α: 90°
• β: 97.11 ± 0.003°
• γ: 90°
• Cell volume: 5837.5 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No