Information card for entry 1563140

Structure parameters

• Formula: C121.57 H111.15 B Cl7.15 F24 N O12
• Calculated formula: C118 H104 B F24 N O12
• 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: 34.824 ± 0.014 Å
• b: 30.1 ± 0.03 Å
• c: 26.489 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27766 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1959
• Residual factor for significantly intense reflections: 0.176
• Weighted residual factors for significantly intense reflections: 0.4399
• Weighted residual factors for all reflections included in the refinement: 0.4581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No