Information card for entry 2017218

Structure parameters

• Chemical name: bis[1-(diaminomethylene)thiouron-1-ium] oxalate dihydrate
• Formula: C6 H18 N8 O6 S2
• Calculated formula: C6 H18 N8 O6 S2
• SMILES: O=C([O-])C(=O)[O-].S=C(NC(=[NH2+])N)N.O.C(=S)(NC(=[NH2+])N)N.O
• Title of publication: Supramolecular motifs in the first structures of organic carboxylate salts of 1-(diaminomethylene)thiourea (HATU)
• Authors of publication: Hołyńska, Małgorzata; Kubiak, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o410 - o413
• a: 7.006 ± 0.003 Å
• b: 7.221 ± 0.003 Å
• c: 7.837 ± 0.003 Å
• α: 111.89 ± 0.03°
• β: 90.82 ± 0.03°
• γ: 91.02 ± 0.03°
• Cell volume: 367.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes