Information card for entry 7154752

Structure parameters

• Formula: C62 H70 Cl2 N4 O2 Ti
• Calculated formula: C62 H70 Cl2 N4 O2 Ti
• SMILES: [Ti]123(Cl)(Cl)Oc4c5Cc6c(n7[n]2ccc7)c(Cc2c(O1)c(cc(C(C)(C)C)c2)Cc1c(n2[n]3ccc2)c(Cc4cc(c5)C(C)(C)C)cc(c1)C(C)(C)C)cc(c6)C(C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Straightforward synthesis and catalytic applications of rigid N,O-type calixarene ligands.
• Authors of publication: Rawat, Varun; Press, Konstantin; Goldberg, Israel; Vigalok, Arkadi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 46
• Pages of publication: 11189 - 11193
• a: 14.4979 ± 0.0013 Å
• b: 12.8321 ± 0.0012 Å
• c: 30.827 ± 0.003 Å
• α: 90°
• β: 99.131 ± 0.004°
• γ: 90°
• Cell volume: 5662.3 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No