Information card for entry 7240887

Structure parameters

• Formula: C12 H6 F4 N2 O2
• Calculated formula: C12 H6 F4 N2 O2
• Title of publication: ortho-Substituent effect on the crystal packing and solid state speciation of aromatic C-nitroso compounds
• Authors of publication: Pike, Sarah J.; Heliot, Armelle; Seaton, Colin C.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.0409 ± 0.0007 Å
• b: 7.1841 ± 0.0008 Å
• c: 7.186 ± 0.0009 Å
• α: 61.943 ± 0.007°
• β: 65.01 ± 0.007°
• γ: 64.427 ± 0.007°
• Cell volume: 278.14 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No