Information card for entry 2003807

Structure parameters

• Chemical name: Mono-[N-(3-aminopropyl)-1,3-propanediamine] diaquasulfatonickel(II) monohydrate
• Formula: C6 H23 N3 Ni O7 S
• Calculated formula: C6 H23 N3 Ni O7 S
• SMILES: [Ni]12(OS(=O)(=O)[O-])([OH2])([OH2])[NH2]CCC[NH]1CCC[NH2]2.O
• Title of publication: [<i>N</i>-(3-Aminopropyl)-1,3-propanediamine]diaquasulfatonickel(II) Monohydrate, [Ni(SO~4~)(dpt)(H~2~O)~2~].H~2~O [dpt = NH~2~(CH~2~)~3~NH(CH~2~)~3~NH~2~]
• Authors of publication: Mukherjee, M.; Mukherjee, A. K.; Pariya, C.; Ray Chaudhuri, N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1543 - 1545
• a: 7.242 ± 0.003 Å
• b: 8.454 ± 0.003 Å
• c: 12.23 ± 0.006 Å
• α: 74.53 ± 0.03°
• β: 74.15 ± 0.03°
• γ: 78.64 ± 0.03°
• Cell volume: 688 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.0579
• Goodness-of-fit parameter for all reflections: 0.944
• Goodness-of-fit parameter for significantly intense reflections: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No