Information card for entry 7218652

Structure parameters

• Formula: C14 H7 F3 O4 S
• Calculated formula: C14 H7 F3 O4 S
• SMILES: C(F)(F)(F)S(=O)(=O)Oc1ccc2cccc3c2c1C(=O)C=C3
• 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: 13.404 ± 0.0004 Å
• b: 25.1954 ± 0.0006 Å
• c: 12.1027 ± 0.0004 Å
• α: 90°
• β: 101.642 ± 0.003°
• γ: 90°
• Cell volume: 4003.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No