Information card for entry 4073774

Structure parameters

• Formula: C20 H30 B Cl6 N6 S3 Ta
• Calculated formula: C20 H30 B Cl6 N6 S3 Ta
• SMILES: [Ta]123(Cl)(Cl)([C](#[C]1CC)CC)[S]=C1N([BH](N4C(=[S]2)N(C=C4)C)N2C(=[S]3)N(C=C2)C)C=CN1C.ClCCl.ClCCl
• Title of publication: Organometallic Tantalum Tris(methimazolyl)borato Complexes: [Ta(η2-RC⋮CR)Cl2{HB(mt)3}] (R = Ph, Et; mt = methimazolyl)
• Authors of publication: Hill, Anthony F.; Smith, Matthew K.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4688
• a: 9.909 ± 0.002 Å
• b: 17.594 ± 0.004 Å
• c: 18.391 ± 0.004 Å
• α: 90°
• β: 98.08 ± 0.03°
• γ: 90°
• Cell volume: 3174.4 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No