Information card for entry 1504589

Structure parameters

• Formula: C28 H32 O4
• Calculated formula: C28 H32 O4
• SMILES: O1CCC#CCCOCc2ccc(COCCC#CCCOCc3ccc(C1)cc3)cc2
• Title of publication: Preparation of cyclophanes by room-temperature ring-closing alkyne metathesis with imidazolin-2-iminato tungsten alkylidyne complexes.
• Authors of publication: Beer, Stephan; Brandhorst, Kai; Grunenberg, Jörg; Hrib, Cristian G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 981 - 984
• a: 12.9818 ± 0.0008 Å
• b: 9.8352 ± 0.0007 Å
• c: 8.9683 ± 0.0006 Å
• α: 90°
• β: 90.586 ± 0.004°
• γ: 90°
• Cell volume: 1145 ± 0.13 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: 0.1229
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No