Information card for entry 2226964

Structure parameters

• Chemical name: <i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]- 1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κ<i>N</i>)copper(II)
• Formula: C26 H38 Cu N8 S2
• Calculated formula: C26 H38 Cu N8 S2
• SMILES: [Cu]123([NH]4CN(C[NH]1CC[NH]2CN(C[NH]3CC4)[C@H](c1ccccc1)C)[C@H](c1ccccc1)C)(N=C=S)N=C=S
• Title of publication: <i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Shin, Jong Won; Rowthu, Sankara Rao; Ryoo, Jae Jeong; Min, Kil Sik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m919 - m920
• a: 6.5976 ± 0.0005 Å
• b: 14.7609 ± 0.0011 Å
• c: 15.2847 ± 0.0012 Å
• α: 90°
• β: 99.952 ± 0.002°
• γ: 90°
• Cell volume: 1466.13 ± 0.19 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes