Information card for entry 7251057

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• Title of publication: A deep dive into mechanochemical organic reactions by accurate crystallographic analysis via TAAM refinement
• Authors of publication: Constantin, Ana Maria; Mele, Francesco; Botla, Vinayak; Della Ca', Nicola; Maggi, Raimondo; Maestri, Giovanni; Cerveri, Alessandro; Sundermann, Remie Matthieu; Cauzzi, Daniele; Pancrazzi, francesco; Mazzeo, Paolo Pio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 11.954 ± 0.002 Å
• b: 7.454 ± 0.002 Å
• c: 15.468 ± 0.003 Å
• α: 90°
• β: 95.33 ± 0.03°
• γ: 90°
• Cell volume: 1372.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 4
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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: Yes
• Has Fobs: No