Information card for entry 7240005

Structure parameters

• Formula: C10 H10 F N O3 S
• Calculated formula: C10 H10 F N O3 S
• SMILES: S(=O)(C)C.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: 8.2627 ± 0.0006 Å
• b: 8.335 ± 0.0006 Å
• c: 8.7473 ± 0.0006 Å
• α: 91.177 ± 0.002°
• β: 117.067 ± 0.002°
• γ: 97.41 ± 0.003°
• Cell volume: 529.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No