Information card for entry 7110742

Structure parameters

• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O(c1c2c(OC)c(c(OC)c1)CC#CCC#CC2)C
• Title of publication: One step synthesis of [7]metacyclophanediyne complexes from bis(propargyldicobalt) dication equivalents
• Authors of publication: Guo, Richard; Green, James R.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 2503
• a: 7.836 ± 0.003 Å
• b: 7.925 ± 0.004 Å
• c: 11.378 ± 0.007 Å
• α: 101.66 ± 0.04°
• β: 98.03 ± 0.03°
• γ: 95.35 ± 0.05°
• Cell volume: 679.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1535
• Weighted residual factors for significantly intense reflections: 0.1355
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No