Information card for entry 2008362

Structure parameters

• Chemical name: Aqua(N,N,N',N'-tetramethylethylenediamine)diisothiocyanato-copper(II)
• Formula: C8 H18 Cu N4 O S2
• Calculated formula: C8 H18 Cu N4 O S2
• SMILES: [Cu]1([OH2])([N](CC[N]1(C)C)(C)C)(N=C=S)N=C=S
• Title of publication: Aquadiisothiocyanato(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')copper(II)
• Authors of publication: Vrábel, Viktor; Garaj, Ján; Sivý, Július; Oktavec, Drahomír
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 551 - 553
• a: 7.095 ± 0.002 Å
• b: 11.761 ± 0.004 Å
• c: 8.419 ± 0.003 Å
• α: 90°
• β: 98.4 ± 0.02°
• γ: 90°
• Cell volume: 695 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for all reflections: 0.83
• Goodness-of-fit parameter for significantly intense reflections: 0.901
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No