Information card for entry 2018203

Structure parameters

• Chemical name: (<i>E</i>)-4-(2-{[amino(iminio)methyl]amino}vinyl)-3,5-dichlorophenolate dihydrate
• Formula: C8 H12 Cl2 N4 O3
• Calculated formula: C8 H12 Cl2 N4 O3
• SMILES: Clc1c(c(Cl)cc([O-])c1)/C=N/NC(=[NH2+])N.O.O
• Title of publication: Solvatomorphism in (<i>E</i>)-2-(2,6-dichloro-4-hydroxybenzylidene)hydrazinecarboximidamide
• Authors of publication: Gutierrez, Julio; Eisenberg, Rodney; Herrensmith, Gabrielle; Tobin, Thomas; Li, Tonglei; Long, Sihui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o310 - o314
• a: 6.8802 ± 0.0001 Å
• b: 16.7892 ± 0.0004 Å
• c: 21.924 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2532.51 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes