Information card for entry 2015311

Structure parameters

• Chemical name: 13-hydroxy-13-[(triisopropylsilyl)ethynyl]pentacen-6(13H)-one
• Formula: C33 H34 O2 Si
• Calculated formula: C33 H34 O2 Si
• SMILES: [Si](C(C)C)(C(C)C)(C(C)C)C#CC1(O)c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc12
• Title of publication: A hydrogen-bonded dimer of 13-hydroxy-13-[(triisopropylsilyl)ethynyl]pentacen-6(13<i>H</i>)-one
• Authors of publication: Boudebous, Amar; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, M.; Schaffner, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o243 - o245
• a: 8.8875 ± 0.0003 Å
• b: 8.991 ± 0.0003 Å
• c: 17.6023 ± 0.0007 Å
• α: 90.406 ± 0.002°
• β: 92.2227 ± 0.0019°
• γ: 105.032 ± 0.002°
• Cell volume: 1357.19 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No