Information card for entry 7106944

Structure parameters

• Formula: C55 H76 O13
• Calculated formula: C55 H70 O13
• SMILES: c1(c2cc(c(c1)Cc1c(cc(Cc3c(cc(Cc4c(cc(Cc5c(cc(C2)c(c5)OCC)OCC)c(c4)OCC)OCC)c(c3)OCC)OCC)c(c1)OCC)OCC)OCC)OCC.O.O.O
• Title of publication: Novel Neutral Guest Recognition and Interpenetrated Complex Formation from Pillar[5]arenes
• Authors of publication: Chunju Li; Songhui Chen; Jian Li; Kang Han; Min Xu; Bingjie Hu; Yihua Yu; Xueshun Jia
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11294
• a: 12.29 ± 0.005 Å
• b: 14.968 ± 0.006 Å
• c: 21.902 ± 0.008 Å
• α: 90.837 ± 0.005°
• β: 90.985 ± 0.005°
• γ: 105.028 ± 0.006°
• Cell volume: 3890 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3605
• Residual factor for significantly intense reflections: 0.2543
• Weighted residual factors for significantly intense reflections: 0.5858
• Weighted residual factors for all reflections included in the refinement: 0.6369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No