Information card for entry 4022053

Structure parameters

• Chemical name: 2-(5-Hydroxy-5-methylhexa-1,3-diynyl)-9H-fluoren-9-one
• Formula: C20.5 H14 Cl1.5 D0.5 O2
• Calculated formula: C20.5 H14 Cl1.5 D0.5 O2
• SMILES: O=C1c2cc(ccc2c2ccccc12)C#CC#CC(O)(C)C.ClC(Cl)(Cl)[2H]
• Title of publication: Are Terminal Aryl Butadiynes Stable? Synthesis and X-ray Crystal Structures of a Series of Aryl- and Heteroaryl-butadiynes (Ar-C\τbC-C\τbC-H)
• Authors of publication: Kara West; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8541 - 8544
• a: 17.134 ± 0.002 Å
• b: 23.476 ± 0.002 Å
• c: 8.699 ± 0.001 Å
• α: 90°
• β: 102.01 ± 0.01°
• γ: 90°
• Cell volume: 3422.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No