Information card for entry 2020463

Structure parameters

• Chemical name: 3-Amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate
• Formula: C6 H9 Cl N2 O3
• Calculated formula: C6 H9 Cl N2 O3
• SMILES: c1c(c(cc(c1=O)N)=[NH2+])O.[Cl-].O
• Title of publication: A purple odyssey: synthesis and structure of 3-amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate
• Authors of publication: Plater, M. John; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 604 - 607
• a: 6.307 ± 0.0007 Å
• b: 14.9614 ± 0.0018 Å
• c: 8.9198 ± 0.0011 Å
• α: 90°
• β: 93.457 ± 0.001°
• γ: 90°
• Cell volume: 840.15 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes