Information card for entry 2241225

Structure parameters

• Chemical name: [Butane-2,3-dione bis(4-methylthiosemicarbazonato)-κ^4^<i>S</i>,<i>N</i>^1^,<i>N</i>^1'^,<i>S</i>'](pyridine-κ<i>N</i>)zinc(II)
• Formula: C13 H19 N7 S2 Zn
• Calculated formula: C13 H19 N7 S2 Zn
• SMILES: [Zn]123(SC(=N[N]2=C(C(=[N]3N=C(S1)NC)C)C)NC)[n]1ccccc1
• Title of publication: Crystal structure of [butane-2,3-dione bis(4-methylthiosemicarbazonato)-κ^4^<i>S</i>,<i>N</i>^1^,<i>N</i>^1'^,<i>S</i>'](pyridine-κ<i>N</i>)zinc(II)
• Authors of publication: Brown, Oliver C.; Tocher, Derek A.; Blower, Philip J.; Went, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1349 - 1351
• a: 10.1466 ± 0.0002 Å
• b: 13.9076 ± 0.0003 Å
• c: 12.7775 ± 0.0003 Å
• α: 90°
• β: 104.756 ± 0.002°
• γ: 90°
• Cell volume: 1743.63 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes