Information card for entry 1511942

Structure parameters

• Formula: C45 H27 O8
• Calculated formula: C45 H27 O8
• SMILES: c1ccc2c(c1)cc1c3c2c2c4OC5(Oc4cc4c2cccc4)Oc2c(O5)c(c4c5OC(O1)(O3)Oc5cc1c4cccc1)c1c(c2)cccc1.CCCCCC
• Title of publication: Preparation of Tris(spiroorthocarbonate) Cyclophanes as Back to Back Ditopic Hosts
• Authors of publication: Danjo, Hiroshi; Iwaso, Kazuhisa; Kawahata, Masatoshi; Ohara, Kazuaki; Miyazawa, Toshifumi; Yamaguchi, Kentaro
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2164
• a: 14.714 ± 0.003 Å
• b: 22.636 ± 0.004 Å
• c: 9.8621 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3284.7 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No