Information card for entry 7013186

Structure parameters

• Formula: C16 H14 N4 O S
• Calculated formula: C16 H14 N4 O S
• SMILES: S(c1n(nnn1)c1c(cccc1C)C)C(=O)c1ccccc1
• Title of publication: Reactivity of di(azido)bis(phosphine) complexes of Ni(ii), Pd(ii) and Pt(ii) toward organic isothiocyanates: synthesis, structures, and properties of bis(tetrazole-thiolato) and bis(isothiocyanato) complexes
• Authors of publication: Kim, Yong-Joo; Han, Jin-Taek; Kang, Seok; Han, Won Seok; Lee, Soon W.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 3357
• a: 7.956 ± 0.003 Å
• b: 9.962 ± 0.003 Å
• c: 11.165 ± 0.003 Å
• α: 91.151 ± 0.018°
• β: 107.51 ± 0.02°
• γ: 111.21 ± 0.02°
• Cell volume: 778.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1703
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No