Information card for entry 7011869

Structure parameters

• Formula: C83 H104 N O4 Sc Si2
• Calculated formula: C83 H104 N O4 Sc Si2
• SMILES: [Sc]123(Oc4c5cc(cc4Cc4cc(cc(c4[O]1Cc1ccccc1)Cc1cc(cc(c1O2)Cc1cc(cc(c1[O]3Cc1ccccc1)C5)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N([SiH](C)C)[SiH](C)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: O-Benzylated-calix[4]arenes as ancillary ligands in organolanthanide chemistry
• Authors of publication: Estler, Frank; Herdtweck, Eberhardt; Anwander, Reiner
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3088
• a: 17.56 ± 0.0004 Å
• b: 24.5441 ± 0.0007 Å
• c: 17.2735 ± 0.0004 Å
• α: 90°
• β: 92.577 ± 0.002°
• γ: 90°
• Cell volume: 7437.3 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No