Information card for entry 7107425

Structure parameters

• Formula: C32 H38 N2 O2
• Calculated formula: C32 H38 N2 O2
• SMILES: Oc1cc2cc(C(c3ccc([nH]3)C(c3cc(C(c4ccc([nH]4)C2(C)C)(C)C)cc(c3)O)(C)C)(C)C)c1
• Title of publication: A calix[2]phenol[2]pyrrole and a fused pyrrolidine-containing derivative
• Authors of publication: Kwan-Bok Jung; Sung Kuk Kim; Vincent M. Lynch; Dong-Gyu Cho; Jonathan L. Sessler
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2495
• a: 7.3075 ± 0.0002 Å
• b: 17.505 ± 0.0004 Å
• c: 9.9498 ± 0.0003 Å
• α: 90°
• β: 91.307 ± 0.001°
• γ: 90°
• Cell volume: 1272.43 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No