Information card for entry 2016084

Structure parameters

• Chemical name: α-Tris(2,4-pentanedionato-κ^2^O,O')chromium(III)
• Formula: C15 H21 Cr O6
• Calculated formula: C15 H21 Cr O6
• SMILES: [Cr]123(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)OC(=CC(=[O]3)C)C
• Title of publication: α-Tris(2,4-pentanedionato-κ^2^<i>O</i>,<i>O</i>')chromium(III) at 290 and 110K: a new δ phase at 110K
• Authors of publication: Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m377 - m382
• a: 13.997 ± 0.0008 Å
• b: 7.5441 ± 0.0004 Å
• c: 16.359 ± 0.0012 Å
• α: 90°
• β: 99.031 ± 0.002°
• γ: 90°
• Cell volume: 1706.01 ± 0.18 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes