Information card for entry 7210609

Structure parameters

• Formula: C39 H32 Al F6 I3 N3 O7
• Calculated formula: C39 H32 Al F6 I3 N3 O7
• 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: 12.8817 ± 0.0008 Å
• b: 14.0348 ± 0.0008 Å
• c: 14.256 ± 0.0008 Å
• α: 63.351 ± 0.001°
• β: 71.012 ± 0.001°
• γ: 76.078 ± 0.001°
• Cell volume: 2164.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No