Information card for entry 4110453

Structure parameters

• Formula: C16 H9 N5 S2
• Calculated formula: C16 H9 N5 S2
• SMILES: S(c1c([nH]c(c1SC#N)c1ncccc1)c1ncccc1)C#N
• Title of publication: Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces
• Authors of publication: Jacob W. Ciszek; Zachary K. Keane; Long Cheng; Michael P. Stewart; Lam H. Yu; Douglas Natelson; James M. Tour
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3179 - 3189
• a: 7.4345 ± 0.0015 Å
• b: 18.461 ± 0.004 Å
• c: 12.052 ± 0.002 Å
• α: 90°
• β: 107.77 ± 0.03°
• γ: 90°
• Cell volume: 1575.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No