Information card for entry 2239966

Structure parameters

• Chemical name: [2-({4-[2,6-Bis(pyridin-2-yl)pyridin-4-yl]phenyl}(methyl)amino)ethanol-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>N</i>)zinc <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C29 H29 N7 O2 S2 Zn
• Calculated formula: C29 H29 N7 O2 S2 Zn
• SMILES: [Zn]12([n]3c(cccc3)c3cc(c4ccc(cc4)N(C)CCO)cc([n]13)c1[n]2cccc1)(N=C=S)N=C=S.O=CN(C)C
• Title of publication: Crystal structure of [2-({4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}(methyl)amino)ethanol-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>N</i>)zinc <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Authors of publication: Wang, Shi-Chao; Pan, Rou-Chen; Song, Wan-Ying; Li, Sheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: m347 - m348
• a: 9.565 ± 0.005 Å
• b: 12.969 ± 0.005 Å
• c: 13.652 ± 0.005 Å
• α: 115.656 ± 0.005°
• β: 94.646 ± 0.005°
• γ: 91.621 ± 0.005°
• Cell volume: 1517.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes