Information card for entry 1504614

Structure parameters

• Formula: C80 H84 N4 O4
• Calculated formula: C80 H84 N4 O4
• SMILES: O(Cc1cc2c3cnc(cc3)c3ncc(c4cc(COCCCCCC)cc(C#CC#Cc5cc(COCCCCCC)cc(c6cnc(c7ncc(c8cc(COCCCCCC)cc(C#CC#Cc(c1)c2)c8)cc7)cc6)c5)c4)cc3)CCCCCC
• Title of publication: A set of homologous hetarylenediyne macrocycles by oxidative acetylene-acetylene coupling.
• Authors of publication: Opris, Dorina M.; Ossenbach, Alexander; Lentz, Dieter; Schlüter, A Dieter
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2091 - 2093
• a: 8.357 ± 0.007 Å
• b: 10.787 ± 0.011 Å
• c: 18.555 ± 0.018 Å
• α: 95.68 ± 0.02°
• β: 100.89 ± 0.02°
• γ: 102.76 ± 0.02°
• Cell volume: 1585 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3102
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No