Information card for entry 7201755

Structure parameters

• Common name: 7-Fluoroisatin Form II
• Chemical name: 7-Fluoroisatin Form II
• Formula: C8 H4 F N O2
• Calculated formula: C8 H4 F N O2
• SMILES: C1(=O)C(=O)c2cccc(c2N1)F
• Title of publication: Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening
• Authors of publication: Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.; Price, Sarah L.; Shankland, Kenneth; Leech, Charlotte K.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• a: 8.1207 ± 0.0013 Å
• b: 8.2351 ± 0.0015 Å
• c: 12.394 ± 0.004 Å
• α: 70.87 ± 0.02°
• β: 85.834 ± 0.017°
• γ: 61.023 ± 0.017°
• Cell volume: 681.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0554
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No