Information card for entry 2203730

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O=C(c1ccccc1)CCCCC(=O)c1ccccc1
• Title of publication: A triclinic polymorph of 1,4-dibenzoylbutane
• Authors of publication: Ton, Quoc Cuong; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1019 - o1020
• a: 5.7482 ± 0.0012 Å
• b: 7.648 ± 0.0016 Å
• c: 8.2817 ± 0.0015 Å
• α: 95.413 ± 0.016°
• β: 105.265 ± 0.015°
• γ: 95.206 ± 0.017°
• Cell volume: 347.13 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes