Information card for entry 7062272

Structure parameters

• Chemical name: 6-cyclo-[2,6-diethynyl-4-isopropylphenyl pivalate]
• Formula: C116 H126 O12
• Calculated formula: C116 H126 O12
• Title of publication: Better big or strained? Deformations of shape persistent arylene butadiynylene macrocycles
• Authors of publication: Małecki, Marcin S.; Dopieralski, Przemysław; Gulia, Nurbey; Pigulski, Bartłomiej; Lis, Tadeusz; Szafert, Sławomir
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 6086 - 6094
• a: 18.277 ± 0.002 Å
• b: 14.732 ± 0.002 Å
• c: 39.413 ± 0.003 Å
• α: 90°
• β: 102.235 ± 0.01°
• γ: 90°
• Cell volume: 10371 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3711
• Residual factor for significantly intense reflections: 0.1547
• Weighted residual factors for significantly intense reflections: 0.3642
• Weighted residual factors for all reflections included in the refinement: 0.487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No