Information card for entry 7201754

Structure parameters

• Common name: 7-Fluoroisatin Form I
• Chemical name: 7-Fluoroisatin Form I
• 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: 3.7956 ± 0.0001 Å
• b: 11.9933 ± 0.0003 Å
• c: 14.9907 ± 0.0004 Å
• α: 90°
• β: 90.631 ± 0.003°
• γ: 90°
• Cell volume: 682.36 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No