Information card for entry 1550273

Structure parameters

• Common name: C16 H14 O
• Chemical name: 1,1-Diphenylbut-3-yn-1-ol
• Formula: C16 H14 O
• Calculated formula: C16 H14 O
• SMILES: OC(c1ccccc1)(c1ccccc1)CC#C
• Title of publication: Homopropargyl alcohol 1,1-diphenylbut-3-yn-1-ol
• Authors of publication: Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181619
• a: 7.485 ± 0.005 Å
• b: 9.173 ± 0.007 Å
• c: 16.995 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes