Information card for entry 2108136

Structure parameters

• Formula: C13 H6 Cu N5 S4
• Calculated formula: C13 H6 Cu N5 S4
• SMILES: [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[nH+]1ccccc1
• Title of publication: Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
• Authors of publication: Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 634 - 642
• a: 17.418 ± 0.004 Å
• b: 6.1838 ± 0.0012 Å
• c: 18.165 ± 0.004 Å
• α: 90°
• β: 126.93 ± 0.03°
• γ: 90°
• Cell volume: 1564 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes