Information card for entry 2311229

Structure parameters

• Chemical name: Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C14 H16 N6 Ni O4 S2
• Calculated formula: C14 H16 N6 Ni O4 S2
• SMILES: [Ni]([n]1cc(C(=O)N)ccc1)([n]1cc(C(=O)N)ccc1)(N=C=S)(N=C=S)([OH2])[OH2]
• Title of publication: Di-aqua-bis-(nicotinamide-κN (1))bis-(thio-cyanato-κN)nickel(II).
• Authors of publication: Pandey, Deepanjali; Narvi, Shahid S.; Mehrotra, Gopal K.; Butcher, Raymond J.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: m183
• a: 7.5574 ± 0.0015 Å
• b: 8.2683 ± 0.0019 Å
• c: 9.0056 ± 0.0015 Å
• α: 73.01 ± 0.018°
• β: 69.698 ± 0.017°
• γ: 66.51 ± 0.02°
• Cell volume: 476.22 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No