Information card for entry 4064489

Structure parameters

• Formula: C51 H62 O3
• Calculated formula: C51 H62 O3
• SMILES: c12c(c(cc(C(C)(C)C)c2)Cc2c(c(cc(c2)C(C)(C)C)Cc2cc(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)C1)O)O)OCc1ccccc1
• 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: 13.245 ± 0.002 Å
• b: 22.608 ± 0.003 Å
• c: 15.123 ± 0.003 Å
• α: 90°
• β: 102.71 ± 0.02°
• γ: 90°
• Cell volume: 4417.5 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections: 0.2046
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9765
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No