Information card for entry 7042381

Structure parameters

• Formula: C27 H42 Cl2 N5 Ta
• Calculated formula: C27 H42 Cl2 N5 Ta
• SMILES: [Ta](Cl)(Cl)(N(C)C)(N(C)C)(N(C)C)c1[n+](cn(c1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 12.9377 ± 0.0007 Å
• b: 14.4117 ± 0.0008 Å
• c: 16.3741 ± 0.0009 Å
• α: 90°
• β: 94.899 ± 0.002°
• γ: 90°
• Cell volume: 3041.9 ± 0.3 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: 0.0195
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No