Information card for entry 4078976

Structure parameters

• Formula: C33 H58 Cl N6 Ta
• Calculated formula: C33 H58 Cl N6 Ta
• SMILES: [Ta]123(Cl)(N=C(C=C(N1)C(C)(C)C)C(C)(C)C)(n1[n]2c(cc1C(C)(C)C)C(C)(C)C)[n]1n3c(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Metallapyrimidines and Metallapyrimidiniums from Oxidative Addition of Pyrazolate N‒N Bonds to Niobium(III), Niobium(IV), and Tantalum(IV) Metal Centers and Assessment of Their Aromatic Character
• Authors of publication: Perera, T. Hiran; Lord, Richard L.; Heeg, Mary Jane; Schlegel, H. Bernhard; Winter, Charles H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 5971
• a: 10.2318 ± 0.0003 Å
• b: 17.9282 ± 0.0005 Å
• c: 20.2874 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3721.48 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No