Information card for entry 4066091

Structure parameters

• Formula: C31 H25 Cl O3
• Calculated formula: C31 H25 Cl O3
• SMILES: Clc1ccc([C@@H](O)C(=C=C=C(COc2ccccc2)c2ccccc2)COc2ccccc2)cc1
• Title of publication: Aldehyde Addition to 1,3-Butadiyne-Derived Zirconacyclocumulenes: Stereoselective Synthesis ofcis-[3]Cumulenols
• Authors of publication: Fu, Xiaoping; Liu, Yuanhong; Li, Yuxue
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 3012
• a: 28.022 ± 0.008 Å
• b: 11.313 ± 0.003 Å
• c: 8.017 ± 0.002 Å
• α: 90°
• β: 97.069 ± 0.011°
• γ: 90°
• Cell volume: 2522.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No