Information card for entry 7055529

Structure parameters

• Common name: IPrTaCl5
• Formula: C27 H36 Cl5 N2 Ta
• Calculated formula: C27 H36 Cl5 N2 Ta
• SMILES: [Ta](Cl)(Cl)(Cl)(Cl)(Cl)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
• Title of publication: Mono- and bis-N-heterocyclic carbene complexes of tantalum and niobium with high oxidation states
• Authors of publication: Wei, ZhenHong; Zhang, Wenbiao; Luo, Guangming; Xu, Feng; Mei, YingXuan; Cai, Hu
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6270
• a: 10.4051 ± 0.0018 Å
• b: 17.875 ± 0.003 Å
• c: 17.596 ± 0.003 Å
• α: 90°
• β: 104.341 ± 0.002°
• γ: 90°
• Cell volume: 3170.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No