Information card for entry 4312087

Structure parameters

• Formula: C12 H19 N3 O2 S2 Zn
• Calculated formula: C12 H19 N3 O2 S2 Zn
• SMILES: [Zn]1234SC(=O)C(=[N]2CCC[NH]3CCC[N]4=C(C(=O)S1)C)C
• Title of publication: Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc Analogues
• Authors of publication: Balwant S. Chohan; Steven C. Shoner; Julie A. Kovacs; Michael J. Maroney
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7726 - 7734
• a: 13.8465 ± 0.0004 Å
• b: 7.6453 ± 0.0002 Å
• c: 15.0165 ± 0.0006 Å
• α: 90°
• β: 103.214 ± 0.0011°
• γ: 90°
• Cell volume: 1547.57 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No