Information card for entry 7135230

Structure parameters

• Formula: C12 H10 Cl N O2
• Calculated formula: C12 H10 Cl N O2
• Title of publication: Reversible Twisting-Induced Crystalline–Polycrystalline Transformation in Cyanoacrylate Crystals
• Authors of publication: Parthasarathy, Thiyagaraj; Bhowmik, Aritra; Bhattacharya, Biswajit; Mishra, Manish Kumar; Ghosh, Soumyajit
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 14.959 ± 0.004 Å
• b: 5.3671 ± 0.0012 Å
• c: 15.422 ± 0.004 Å
• α: 90°
• β: 108.397 ± 0.01°
• γ: 90°
• Cell volume: 1174.9 ± 0.5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0672
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No