Information card for entry 2014639

Structure parameters

• Chemical name: [N-(2-hydroxyethyl)ethylendiamine-κ^3^N,N',O] cis-bis(isothiocyanato-κN)copper(II)
• Formula: C6 H12 Cu N4 O S2
• Calculated formula: C6 H12 Cu N4 O S2
• SMILES: [Cu]1([NH](CC[NH2]1)CCO)(N=C=S)N=C=S
• Title of publication: [<i>N</i>-(2-Hydroxyethyl)ethylenediamine-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]-<i>cis</i>-bis(isothiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Pas̨aoǧlu, Hümeyra; Karadaǧ, Ahmet; Tezcan, Fatma; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m93 - m94
• a: 7.312 ± 0.005 Å
• b: 14.774 ± 0.005 Å
• c: 10.902 ± 0.005 Å
• α: 90°
• β: 95.076 ± 0.005°
• γ: 90°
• Cell volume: 1173.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes