Information card for entry 4064491

Structure parameters

• Formula: C66.5 H82.5 O4 Ta
• Calculated formula: C66.5 H82.5 O4 Ta
• Title of publication: Synthesis of Novel Tantalacalixarene Complexes: First Example of Intramolecular CH Activation of Monodepleted Aromatic Ring
• Authors of publication: Espinas, Jeff; Pelletier, Jérémie; Jeanneau, Erwan; Darbost, Ulrich; Szeto, Kai C.; Lucas, Christine; Thivolle-Cazat, Jean; Duchamp, Christian; Henriques, Natali; Bouchu, Denis; Basset, Jean-Marie; Chermette, Henry; Bonnamour, Isabelle; Taoufik, Mostafa
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3512
• a: 14.653 ± 0.005 Å
• b: 19.076 ± 0.005 Å
• c: 21.946 ± 0.005 Å
• α: 90°
• β: 105.974 ± 0.005°
• γ: 90°
• Cell volume: 5897 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections included in the refinement: 0.0236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1336
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No