Information card for entry 4078200

Structure parameters

• Formula: C52 H80 N4 O4 Yb2
• Calculated formula: C52 H80 N4 O4 Yb2
• SMILES: [cH]12[cH]3[c]45C(CC)(CC)[c]67[n]89[Yb]%10%11%12%13%14%15%16235([n]24[c]1%13C([c]13[n]4%10[c]5(C([c]%13%11[cH]%14[cH]%15[c]%16%11[n]%12%13[Yb]79%12%13%14%152345([c]8(C%11(CC)CC)[cH]%12[cH]6%13)([O]2CCCC2)[O]2CCCC2)(CC)CC)[cH]%14[cH]1%15)(CC)CC)([O]1CCCC1)[O]1CCCC1
• Title of publication: Rare-Earth Metalation of Calix[4]pyrrole/Calix[4]arene Free of Alkali-Metal Companions
• Authors of publication: Deacon, Glen B.; Gardiner, Michael G.; Junk, Peter C.; Townley, Josh P.; Wang, Jun
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3857
• a: 14.669 ± 0.005 Å
• b: 14.669 ± 0.005 Å
• c: 30.439 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6550 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No