Information card for entry 2008652

Structure parameters

• Chemical name: 2-(4-carboxyl-2,6-dichlorophenylimino)imidazolidine dihydrate
• Formula: C10 H13 Cl2 N3 O4
• Calculated formula: C10 H13 Cl2 N3 O4
• SMILES: Clc1c(NC2=[NH+]CCN2)c(Cl)cc(c1)C(=O)[O-].O.O
• Title of publication: 3,5-Dichloro-4-(imidazolidin-2-ylideneammonio)benzoate dihydrate
• Authors of publication: E.M.Elssfah; K.Chinnakali; H.K.Fun; I.W.Mathison; E.K.Gan; M.Zubaid; T.W.Sam; C.Y.Tan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1115 - 1117
• a: 8.0857 ± 0.0009 Å
• b: 8.5118 ± 0.0005 Å
• c: 10.4161 ± 0.0007 Å
• α: 88.788 ± 0.007°
• β: 73.155 ± 0.008°
• γ: 77.352 ± 0.007°
• Cell volume: 668.78 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.1049
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No