Information card for entry 4064490

Structure parameters

• Formula: C88 H106 Cl4 O6 Ta2
• Calculated formula: C88 H106 Cl4 O6 Ta2
• SMILES: [Ta]123(Cl)([Cl][Ta]45([Cl]1)(Cl)Oc1c6cc(C(C)(C)C)cc1Cc1cc(Cc7c(O4)c(cc(c7)C(C)(C)C)Cc4c(O5)c(C6)cc(c4)C(C)(C)C)cc(c1)C(C)(C)C)Oc1c4Cc5cc(Cc6cc(cc(c6O2)Cc2c(O3)c(cc(c2)C(C)(C)C)Cc1cc(c4)C(C)(C)C)C(C)(C)C)cc(c5)C(C)(C)C
• 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: 16.359 ± 0.001 Å
• b: 17.981 ± 0.001 Å
• c: 19.781 ± 0.001 Å
• α: 116.445 ± 0.006°
• β: 98.994 ± 0.005°
• γ: 97.308 ± 0.005°
• Cell volume: 5016.6 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0912
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections: 0.2087
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0755
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No