Information card for entry 7038806

Structure parameters

• Formula: C27 H36 Br5 N2 Ta
• Calculated formula: C27 H36 Br5 N2 Ta
• SMILES: [Ta](Br)(Br)(Br)(Br)(Br)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Coordination complexes of niobium and tantalum pentahalides with a bulky NHC ligand.
• Authors of publication: Bortoluzzi, Marco; Ferretti, Eleonora; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6939 - 6948
• a: 10.232 ± 0.003 Å
• b: 17.868 ± 0.005 Å
• c: 17.892 ± 0.005 Å
• α: 90°
• β: 105.018 ± 0.003°
• γ: 90°
• Cell volume: 3159.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No