Information card for entry 7218654

Structure parameters

• Formula: C13 H7 I O
• Calculated formula: C13 H7 I O
• SMILES: c1(ccc2cccc3C=CC(=O)c1c23)I
• 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: 12.8997 ± 0.0018 Å
• b: 12.184 ± 0.002 Å
• c: 13.1411 ± 0.0013 Å
• α: 90°
• β: 101.649 ± 0.01°
• γ: 90°
• Cell volume: 2022.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No