Information card for entry 7246467

Structure parameters

• Chemical name: Salt 7 (293 K)
• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• SMILES: [O-]C(=O)c1c(O)cccc1O.[NH+]1([C@H](c2cnccc2)CCC1)C
• 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: 7.7196 ± 0.0005 Å
• b: 11.7045 ± 0.0007 Å
• c: 9.4241 ± 0.0006 Å
• α: 90°
• β: 108.98 ± 0.002°
• γ: 90°
• Cell volume: 805.21 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0569
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No