Information card for entry 4075369

Structure parameters

• Formula: C32 H23 B F15 O4 Ta
• Calculated formula: C32 H23 B F15 O4 Ta
• SMILES: [Ta]123456(O[B](c7c(c(c(c(c7F)F)F)F)F)(c7c(c(c(c(c7F)F)F)F)F)c7c(c(c(c(c7F)F)F)F)F)(OCC[O]2CCO1)[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: 9.423 ± 0.0001 Å
• b: 11.2053 ± 0.0001 Å
• c: 16.655 ± 0.0001 Å
• α: 75.192 ± 0.001°
• β: 73.809 ± 0.001°
• γ: 78.027 ± 0.001°
• Cell volume: 1615.06 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No