Information card for entry 4078201

Structure parameters

• Formula: C94 H128 N8 O4 Yb4
• Calculated formula: C94 H128 N8 O4 Yb4
• SMILES: [Yb]12345678([O]9CCCC9)[n]9%10[c]%11%12C([c]%13%14[n]%154[Yb]4%16%17%18%19%20%21%22%23%13[O]1[Yb]1%13%24%25%26%27%28%10%12([cH]%11[cH]1[c]9%13C(CC)(CC)c1n2c(C(CC)(CC)[c]25[cH]6[cH]7[c]8([n]32)C([c]%154[cH]%16[cH]%14%17)(CC)CC)cc1)[O]%20[Yb]1234567([O]8CCCC8)[n]8%18[c]9%23[cH]%22[cH]%21[c]%198C([c]8%28[cH]%27[cH]%26[c]%25([n]%2438)C([c]37[n]2[c]4(C(c2n1c(C9(CC)CC)cc2)(CC)CC)[cH]5[cH]63)(CC)CC)(CC)CC)(CC)CC.Cc1ccccc1.Cc1ccccc1
• 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: 13.983 ± 0.003 Å
• b: 14.142 ± 0.003 Å
• c: 14.351 ± 0.003 Å
• α: 116.3 ± 0.03°
• β: 91.35 ± 0.03°
• γ: 119.31 ± 0.03°
• Cell volume: 2110.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0362
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No