Information card for entry 1511941

Structure parameters

• Formula: C64 H31 Cl3 O12
• Calculated formula: C64 H31 Cl3 O12
• SMILES: c12c3c(cc4ccccc14)OC1(Oc4c(c5c6c(cc7ccccc57)OC5(Oc7c(c8c9c(cc%10ccccc8%10)OC8(Oc%10c2c2c(cc%10O8)cccc2)O9)c2c(cc7O5)cccc2)O6)c2c(cc4O1)cccc2)O3.C(Cl)(Cl)Cl
• 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: 10.799 ± 0.0002 Å
• b: 17.2424 ± 0.0003 Å
• c: 13.5434 ± 0.0002 Å
• α: 90°
• β: 104.44 ± 0.001°
• γ: 90°
• Cell volume: 2442.13 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No