Information card for entry 2234414

Structure parameters

• Chemical name: [(4-Methylbenzyl)bis(pyridin-2-ylmethyl)amine- κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>S</i>)copper(II) dichloromethane hemisolvate
• Formula: C22.5 H22 Cl Cu N5 S2
• Calculated formula: C22.5 H22 Cl Cu N5 S2
• SMILES: [Cu]12([N](Cc3ccc(C)cc3)(Cc3[n]2cccc3)Cc2[n]1cccc2)(N=C=S)N=C=S.ClCCl
• Title of publication: [(4-Methylbenzyl)bis(pyridin-2-ylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>S</i>)copper(II) dichloromethane hemisolvate
• Authors of publication: Qi, Yan; Li, Yang; Ma, Zheng-Ping; Chen, Qiu-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m468
• a: 10.876 ± 0.002 Å
• b: 12.403 ± 0.003 Å
• c: 19.911 ± 0.004 Å
• α: 76.13 ± 0.03°
• β: 77.01 ± 0.03°
• γ: 64.72 ± 0.03°
• Cell volume: 2334.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes