Information card for entry 4075368

Structure parameters

• Formula: C14 H23 Cl2 O3 Ta
• Calculated formula: C14 H23 Cl2 O3 Ta
• SMILES: [Ta]123456(Cl)(Cl)(OCC[O]1CCO2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: facversusmerCoordination for a Tridentate Diethylene Glyclolate Ligand in Tantalum Complexes: A Combined Experimental and Theoretical Study
• Authors of publication: Bo, Carles; Fandos, Rosa; Feliz, Marta; Hernández, Carolina; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Pastor, César
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 3336
• a: 10.06 ± 0.002 Å
• b: 12.41 ± 0.001 Å
• c: 13.713 ± 0.005 Å
• α: 90°
• β: 105.13 ± 0.02°
• γ: 90°
• Cell volume: 1652.6 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No