Information card for entry 7240007

Structure parameters

• Formula: C8 H4 F N O2
• Calculated formula: C8 H4 F N O2
• SMILES: Fc1ccc2NC(=O)C(=O)c2c1
• 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: 3.7104 ± 0.0004 Å
• b: 12.1407 ± 0.0015 Å
• c: 14.766 ± 0.0015 Å
• α: 90°
• β: 93.397 ± 0.004°
• γ: 90°
• Cell volume: 663.99 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No