Information card for entry 7705440

Structure parameters

• Formula: C39 H32 N4 P2 S
• Calculated formula: C39 H32 N4 P2 S
• SMILES: [S-]C#N.N#C.N#C.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Pseudohalide HCN aggregate ions: [N₃(HCN)₃]^-, [OCN(HCN)₃]^-, [SCN(HCN)₂]^- and [P(CN·HCN)₂]^- .
• Authors of publication: Harloff, Jörg; Schulz, Axel; Stoer, Philip; Villinger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 38
• Pages of publication: 13345 - 13351
• a: 9.0732 ± 0.0003 Å
• b: 19.1434 ± 0.0006 Å
• c: 9.8622 ± 0.0003 Å
• α: 90°
• β: 91.602 ± 0.001°
• γ: 90°
• Cell volume: 1712.31 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No