Information card for entry 2241977

Structure parameters

• Chemical name: {(<i>S</i>)-1-Phenyl-<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)zinc(II)
• Formula: C22 H21 N5 S2 Zn
• Calculated formula: C22 H21 N5 S2 Zn
• SMILES: [Zn]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)[C@H](c1ccccc1)C)(N=C=S)N=C=S
• Title of publication: Crystal structure of {(<i>S</i>)-1-phenyl-<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)zinc from synchrotron data
• Authors of publication: Lee, Dong Won; Shin, Jong Won
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 17 - 19
• a: 19.27 ± 0.004 Å
• b: 7.795 ± 0.0016 Å
• c: 14.834 ± 0.003 Å
• α: 90°
• β: 91.71 ± 0.03°
• γ: 90°
• Cell volume: 2227.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes