Information card for entry 1563135

Structure parameters

• Formula: C85 H100 O10
• Calculated formula: C85 H100 O10
• SMILES: c12c(ccc3c(c(ccc13)OCCC)Cc1c(ccc3c(Cc4c(ccc5c(Cc6c(ccc7c(Cc8c(ccc9c(C2)c(ccc89)OCCC)OCCC)c(ccc67)OCCC)OCCC)c(ccc45)OCCC)OCCC)c(ccc13)OCCC)OCCC)OCCC
• Title of publication: An Intramolecularly Self-Templated Synthesis of Macrocycles: The Self-Filling Effects on the Formation of Prismarenes
• Authors of publication: DELLA SALA, PAOLO; Del Regno, Rocco; Di Marino, Luca; Calabrese, Carmela; Palo, Carmine; Talotta, Carmen; Geremia, Silvano; Hickey, Neal; Capobianco, Amedeo; Neri, Placido; Gaeta, Carmine
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.909 ± 0.005 Å
• b: 34.548 ± 0.003 Å
• c: 18.627 ± 0.0007 Å
• α: 90°
• β: 91.334 ± 0.006°
• γ: 90°
• Cell volume: 7018 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No