Information card for entry 2241807

Structure parameters

• Chemical name: Aquatris(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2.5-hydrate
• Formula: C20 H25 Co N8 O6.5 S2
• Calculated formula: C20 H25 Co N8 O6.5 S2
• SMILES: [Co](N=C=S)(N=C=S)([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)[OH2].O.O.O
• Title of publication: Crystal structure of aquatris(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2.5-hydrate
• Authors of publication: Neumann, Tristan; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1263 - 1266
• a: 19.2539 ± 0.0016 Å
• b: 13.1442 ± 0.0008 Å
• c: 20.7913 ± 0.0016 Å
• α: 90°
• β: 97.327 ± 0.01°
• γ: 90°
• Cell volume: 5218.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes