Information card for entry 2108138

Structure parameters

• Formula: C13 H6 N5 Ni S4
• Calculated formula: C13 H6 N5 Ni S4
• SMILES: [Ni]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: 16.0654 ± 0.0005 Å
• b: 6.3464 ± 0.0002 Å
• c: 17.0333 ± 0.0005 Å
• α: 90°
• β: 116.606 ± 0.001°
• γ: 90°
• Cell volume: 1552.77 ± 0.08 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes