Information card for entry 2013064

Structure parameters

• Chemical name: [2,2'-(1,3,5,8,10,12-hexaazacyclotetradecane-3,10-diyl)diethanol- κ^4^N^1^,N^5^,N^8^,N^12^]bis(thiocyanato-κS)copper(II)
• Formula: C14 H30 Cu N8 O2 S2
• Calculated formula: C14 H30 Cu N8 O2 S2
• SMILES: C(CO)N1C[NH]2[Cu]34[NH](C1)CC[NH]3CN(C[NH]4CC2)CCO.C(#N)[S-].C(#N)[S-]
• Title of publication: [2,2'-(1,3,5,8,10,12-Hexaazacyclotetradecane-3,10-diyl)diethanol-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^]bis(thiocyanato-κ<i>S</i>)copper(II)
• Authors of publication: Shen, Liang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m588 - m590
• a: 7.118 ± 0.001 Å
• b: 9.328 ± 0.001 Å
• c: 9.483 ± 0.001 Å
• α: 111 ± 0.01°
• β: 106.8 ± 0.01°
• γ: 103.85 ± 0.01°
• Cell volume: 519.65 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes