Information card for entry 7042382

Structure parameters

• Formula: C48 H67 Cl3 N7 Ta
• Calculated formula: C48 H67 Cl3 N7 Ta
• SMILES: [Ta](Cl)(Cl)(Cl)(N(C)C)(N(C)C)N(C)C.c1c(cc(c(N2[C]N(c3c(cc(cc3C)C)C)C=C2)c1C)C)C.n1(c2c(C)cc(cc2C)C)c[n+](c2c(cc(C)cc2C)C)cc1
• Title of publication: NHC adducts of tantalum amidohalides: the first example of NHC abnormally coordinated to an early transition metal.
• Authors of publication: Petrov, Pavel A.; Sukhikh, Taisiya S.; Sokolov, Maxim N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 4902 - 4906
• a: 12.5698 ± 0.0011 Å
• b: 26.431 ± 0.002 Å
• c: 15.2341 ± 0.0013 Å
• α: 90°
• β: 94.091 ± 0.003°
• γ: 90°
• Cell volume: 5048.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0833
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No