Information card for entry 7109645

Structure parameters

• Formula: C28 H30 O3
• Calculated formula: C28 H30 O3
• Title of publication: A shape-persistent alleno-acetylenic macrocycle with a modifiable periphery: synthesis, chiroptical properties and H-bond-driven self-assembly into a homochiral columnar structure
• Authors of publication: Manolis D. Tzirakis; Nicolas Marion; W. Bernd Schweizer; Francois Diederich
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7605
• a: 6.3443 ± 0.0008 Å
• b: 18.518 ± 0.002 Å
• c: 19.686 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2312.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No