Information card for entry 2018457

Structure parameters

• Chemical name: 4,4'-(4,5-Dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol)
• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: CC(C#Cc1cc(C)c(cc1C#CC(O)(C)C)C)(O)C
• Title of publication: 4,4'-(4,5-Dimethyl-1,2-phenylene)bis(2-methylbut-3-yn-2-ol): structural variation in vicinal dialkynols
• Authors of publication: Bond, Marcus R.; Hathaway, Bruce A.; Kilgore, Uriah J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o179 - o182
• a: 8.472 ± 0.0001 Å
• b: 22.7966 ± 0.0003 Å
• c: 16.8592 ± 0.0002 Å
• α: 90°
• β: 93.886 ± 0.001°
• γ: 90°
• Cell volume: 3248.58 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes