Information card for entry 2017182

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')(nitrato- κ<i>O</i>)copper(II)]-μ~2~-4,4'-dithiodipyridine-κ^2^<i>N</i>:<i>N</i>'] nitrate monohydrate]
• Formula: C12 H20 Cu N6 O8 S2
• Calculated formula: C12 H20 Cu N6 O8 S2
• SMILES: [Cu]1([OH2])([n]2ccc(SSc3ccncc3)cc2)([NH2]CC[NH2]1)[n]1ccc(SSc2cc[n]([Cu]3([OH2])[NH2]CC[NH2]3)cc2)cc1.O=N(=O)[O-].O=N(=O)[O-].O.O=N(=O)[O-].O=N(=O)[O-].O
• Title of publication: <i>catena</i>-Poly[[[aqua(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ<i>O</i>)copper(II)]-μ-4,4'-dithiodipyridine-κ^2^<i>N</i>:<i>N</i>'] nitrate monohydrate]
• Authors of publication: Seidel, Rüdiger W.; Oppel, Iris M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m235 - m237
• a: 8.5762 ± 0.0011 Å
• b: 21.844 ± 0.002 Å
• c: 11.092 ± 0.005 Å
• α: 90°
• β: 110.512 ± 0.017°
• γ: 90°
• Cell volume: 1946.2 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes