Information card for entry 7218653

Structure parameters

• Formula: C20.5 H15 F3 N O4.5 S
• Calculated formula: C20.5 H15 F3 N O4.5 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].c1cccc[n+]1c1ccc2cccc3C=CC(=O)c1c23.CC(=O)C
• Title of publication: 9-Iodophenalenone and 9-trifluoromethanesulfonyloxyphenalenone: convenient entry points to new phenalenones functionalised at the 9-position. Iodine-carbonyl interaction studies by X-ray crystallography
• Authors of publication: Anamimoghadam, Ommid; Long, De-Liang; Bucher, Götz
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 100
• Pages of publication: 56654
• a: 23.961 ± 0.005 Å
• b: 23.211 ± 0.005 Å
• c: 6.8908 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3832.4 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2125
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No