Information card for entry 2230813

Structure parameters

• Common name: guanidinium 4,5-dichlorophthalate monohydrate
• Chemical name: Bis(guanidinium) 4,5-dichlorophthalate monohydrate
• Formula: C10 H16 Cl2 N6 O5
• Calculated formula: C10 H16 Cl2 N6 O5
• SMILES: Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].[NH2+]=C(N)N.NC(=[NH2+])N.O
• Title of publication: Bis(guanidinium) 4,5-dichlorophthalate monohydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1645
• a: 15.9797 ± 0.0005 Å
• b: 6.9432 ± 0.0002 Å
• c: 15.2266 ± 0.0005 Å
• α: 90°
• β: 94.65 ± 0.003°
• γ: 90°
• Cell volume: 1683.83 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes