Information card for entry 2012275

Structure parameters

• Chemical name: Bis(diethylenetriamine)nickel(II) 5-amino-1,3,4-thiadiazole-2- sulfonamidate chloride hydrate.
• Formula: C10 H31 Cl N10 Ni O3 S2
• Calculated formula: C10 H31 Cl N10 Ni O3 S2
• SMILES: [Ni]1234([NH2]CC[NH]1CC[NH2]2)[NH2]CC[NH]3CC[NH2]4.S(=O)([O-])(=N)C1SC(=NN=1)N.[Cl-].O
• Title of publication: Bis(diethylenetriamine-κ^3^<i>N</i>)nickel(II) 5-amino-1,3,4-thiadiazole-2-sulfonamidate chloride monohydrate
• Authors of publication: Liu-Gonzalez, M.; Sanz-Ruiz, F.; Chufán, Eduardo E.; Pedregosa, Jose C.; Borras-Tortonda, Joaquin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1132 - 1134
• a: 8.378 ± 0.006 Å
• b: 11.099 ± 0.01 Å
• c: 23.042 ± 0.012 Å
• α: 90 ± 0.06°
• β: 99.44 ± 0.05°
• γ: 90 ± 0.07°
• Cell volume: 2114 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes