Information card for entry 2108133

Structure parameters

• Formula: C18 H12 N6 Ni S4
• Calculated formula: C18 H12 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[nH+]1ccccc1.[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: 7.446 ± 0.0003 Å
• b: 8.8942 ± 0.0004 Å
• c: 9.2799 ± 0.0006 Å
• α: 114.992 ± 0.003°
• β: 94.904 ± 0.004°
• γ: 108.68 ± 0.003°
• Cell volume: 509.94 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes