Information card for entry 7218655

Structure parameters

• Formula: C13 H7 N O
• Calculated formula: C13 H5 N O
• 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: 7.5727 ± 0.0009 Å
• b: 8.2341 ± 0.0009 Å
• c: 14.4327 ± 0.0019 Å
• α: 100.949 ± 0.01°
• β: 96.44 ± 0.01°
• γ: 94.028 ± 0.009°
• Cell volume: 874.11 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1768
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.28
• Weighted residual factors for all reflections included in the refinement: 0.3178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No