Information card for entry 2004135

Structure parameters

• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: CC(OC1=CC(=O)C=C1OC(C)(C)C)(C)C
• Title of publication: 3,4-Bis(<i>tert</i>-butoxy)-2,4-cyclopentadien-1-one and its <i>fac</i>-Tricarbonyliron(0) Complex
• Authors of publication: Solans, X.; Font-Bardia, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2255 - 2258
• a: 11.679 ± 0.003 Å
• b: 9.741 ± 0.002 Å
• c: 11.74 ± 0.003 Å
• α: 90°
• β: 95.5 ± 0.03°
• γ: 90°
• Cell volume: 1329.5 ± 0.6 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.126
• Goodness-of-fit parameter for significantly intense reflections: 0.93
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No