Information card for entry 7017276

Structure parameters

• Chemical name: AS-15 2-(4-tolyl)-2,4-pentanedione
• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• Title of publication: Halogen bonding or close packing? Examining the structural landscape in a series of Cu(ii)-acac complexes.
• Authors of publication: Aakeröy, Christer B; Sinha, Abhijeet S.; Chopade, Prashant D.; Desper, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12160 - 12168
• a: 7.522 ± 0.0008 Å
• b: 6.6202 ± 0.0007 Å
• c: 11.1582 ± 0.0012 Å
• α: 90°
• β: 108.875 ± 0.004°
• γ: 90°
• Cell volume: 525.77 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No