Information card for entry 7246472

Structure parameters

• Formula: C5 H7 I2 N3
• Calculated formula: C5 H7 I2 N3
• SMILES: c1c(I)[n+](cc(n1)N)C.[I-]
• Title of publication: Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.
• Authors of publication: Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 10599 - 10603
• a: 7.0916 ± 0.0002 Å
• b: 7.0916 ± 0.0002 Å
• c: 31.4164 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1368.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No