Information card for entry 4133961

Structure parameters

• Formula: C68 H66 Cl6 O10
• Calculated formula: C68 H66 Cl6 O10
• SMILES: O(c1c2c3c(cc1)c(c(OC)cc3)Cc1c3c(c(c(OC)cc3)Cc3c(OC)ccc4c(c(OC)ccc34)Cc3c4c(c(c(OC)cc4)Cc4c(OC)ccc5c4ccc(OC)c5C2)ccc3OC)ccc1OC)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Prismarenes: A New Class of Macrocyclic Hosts Obtained by Templation in a Thermodynamically Controlled Synthesis.
• Authors of publication: Della Sala, Paolo; Del Regno, Rocco; Talotta, Carmen; Capobianco, Amedeo; Hickey, Neal; Geremia, Silvano; De Rosa, Margherita; Spinella, Aldo; Soriente, Annunziata; Neri, Placido; Gaeta, Carmine
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1752 - 1756
• a: 13.171 ± 0.003 Å
• b: 13.404 ± 0.0013 Å
• c: 17.673 ± 0.0011 Å
• α: 76.093 ± 0.007°
• β: 80.772 ± 0.006°
• γ: 88.492 ± 0.004°
• Cell volume: 2989.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No