Information card for entry 7245270

Structure parameters

• Chemical name: (S)-Nicotinium Orotate Hemihydrate
• Formula: C30 H38 N8 O9
• Calculated formula: C30 H38 N8 O9
• Title of publication: Transforming liquid nicotine into a stable solid through crystallization with orotic acid
• Authors of publication: Angevine, Devin J.; Camacho, Kristine Joy; Rzayev, Javid; Benedict, Jason B.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.9489 ± 0.0007 Å
• b: 9.7256 ± 0.001 Å
• c: 23.026 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.1 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 17
• Hermann-Mauguin space group symbol: P 2 2 21
• Hall space group symbol: P 2c 2
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No