Information card for entry 7246468

Structure parameters

• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• Title of publication: Unusual single crystal to single crystal phase transition of a nicotine salt monitored using temperature dependent single crystal X-ray diffraction
• Authors of publication: Angevine, Devin J.; Mitchell, Travis; Zhang, Xiaotong; Benedict, Jason B.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 2181 - 2184
• a: 9.9691 ± 0.0004 Å
• b: 11.552 ± 0.0004 Å
• c: 13.8196 ± 0.0005 Å
• α: 90°
• β: 101.995 ± 0.001°
• γ: 90°
• Cell volume: 1556.76 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No