Information card for entry 2217519

Structure parameters

• Chemical name: Aquabis(nicotinamide-κN)(thiocyanato-κN)copper(II)
• Formula: C14 H14 Cu N6 O3 S2
• Calculated formula: C14 H14 Cu N6 O3 S2
• SMILES: [Cu]([OH2])([n]1cc(ccc1)C(=O)N)([n]1cccc(c1)C(=O)N)(N=C=S)N=C=S
• Title of publication: Aquabis(nicotinamide-κ<i>N</i>)(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Chunyuan Li; Weijia Ding; Changlun Shao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m314 - m314
• a: 11.078 ± 0.005 Å
• b: 8.95 ± 0.004 Å
• c: 18.702 ± 0.009 Å
• α: 90°
• β: 90.333 ± 0.008°
• γ: 90°
• Cell volume: 1854.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes