Information card for entry 7213309

Structure parameters

• Chemical name: Bis (benzo-15-crown-5) 1,3 butadiyne
• Formula: C32 H38 O10
• Calculated formula: C32 H38 O10
• Title of publication: The synthesis and structural characterization of the first bis(benzocrown ethers) with polyyne linkages †
• Authors of publication: Lee, Liang-Hui; Lynch, Vincent; Lagow, Richard J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2805
• a: 13.344 ± 0.001 Å
• b: 5.1406 ± 0.0005 Å
• c: 21.862 ± 0.003 Å
• α: 90°
• β: 100.95 ± 0.01°
• γ: 90°
• Cell volume: 1472.3 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.2049
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections: 0.2671
• Weighted residual factors for significantly intense reflections: 0.2226
• Goodness-of-fit parameter for all reflections: 1.276
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No