Information card for entry 7210610

Structure parameters

• Common name: HacacPy-TFDIB
• Formula: C13 H11 F2 I N O2
• Calculated formula: C13 H11 F2 I N O2
• Title of publication: 3-(4-Pyridyl)-2,4-pentanedione – a bridge between coordinative, halogen, and hydrogen bonds
• Authors of publication: Merkens, Carina; Pan, Fangfang; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8153
• a: 7.142 ± 0.006 Å
• b: 7.388 ± 0.006 Å
• c: 14.672 ± 0.013 Å
• α: 81.132 ± 0.015°
• β: 78.539 ± 0.015°
• γ: 62.6 ± 0.012°
• Cell volume: 671.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No