Information card for entry 1512904

Structure parameters

• Common name: (5) [Ta(cat)3(py)]
• Formula: C28 H22 N2 O6 Ta
• Calculated formula: C28 H22 N2 O6 Ta
• SMILES: [Ta]123(Oc4ccccc4O1)(Oc1ccccc1O2)(Oc1ccccc1O3)[n]1ccccc1.c1ccccn1
• Title of publication: Catechol derivatives of Group 4 and 5 compounds
• Authors of publication: Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
• Journal of publication: Polyhedron
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1143 - 1152
• a: 10.5834 ± 0.0015 Å
• b: 11.7465 ± 0.0016 Å
• c: 20.504 ± 0.003 Å
• α: 105.338 ± 0.002°
• β: 92.582 ± 0.002°
• γ: 95.276 ± 0.002°
• Cell volume: 2441.4 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No