Information card for entry 7240006

Structure parameters

• Formula: C14 H9 F N2 O4
• Calculated formula: C14 H9 F N2 O4
• SMILES: Fc1ccc2NC(=O)C(=O)c2c1.O=C([O-])c1[nH+]cccc1
• Title of publication: Probing the distinct nanomechanical behaviour of a new co-crystal and a known solvate of 5-fluoroisatin and identification of a new polymorph
• Authors of publication: Mondal, Pradip Kumar; Bhandary, Subhrajyoti; Javoor, Manjunath G.; Cleetus, Annie; Mangalampalli, S. R. N. Kiran; Ramamurty, Upadrasta; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 15
• Pages of publication: 2566 - 2572
• a: 12.8358 ± 0.0007 Å
• b: 6.172 ± 0.0003 Å
• c: 15.5627 ± 0.0008 Å
• α: 90°
• β: 96.692 ± 0.002°
• γ: 90°
• Cell volume: 1224.52 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No