Information card for entry 2022700

Structure parameters

• Chemical name: 5-Amino-3,4-dihydro-2<i>H</i>-pyrrol-2-iminium chloride; 2-imino-3,4-dihydro-2<i>H</i>-pyrrol-5-amine monohydrate
• Formula: C8 H17 Cl N6 O
• Calculated formula: C8 H17 Cl N6 O
• SMILES: [Cl-].O.NC1=NC(=N)CC1.NC1=NC(=[NH2+])CC1
• Title of publication: Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding.
• Authors of publication: Aristov, Michael M.; Geng, Han; Harris, James W.; Berry, John F.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 133 - 141
• a: 19.294 ± 0.003 Å
• b: 9.4173 ± 0.0008 Å
• c: 13.743 ± 0.0012 Å
• α: 90°
• β: 108.57 ± 0.005°
• γ: 90°
• Cell volume: 2367.1 ± 0.5 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes