Information card for entry 7012342

Structure parameters

• Formula: C7 H12 Br I N2 S2
• Calculated formula: C7 H12 Br I N2 S2
• SMILES: C1(=S)C(N(CCCN1C)C)=[S][I]Br
• Title of publication: New powerful reagents based on dihalogen/N,N'-dimethylperhydrodiazepine-2,3-dithione adducts for gold dissolution: the IBr case
• Authors of publication: Lorenzo Cau; Paola Deplano; Luciano Marchiò; Maria Laura Mercuri; Luca Pilia; Angela Serpe; Emanuele F. Trogu
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1969 - 1974
• a: 12.169 ± 0.001 Å
• b: 7.836 ± 0.001 Å
• c: 14.425 ± 0.001 Å
• α: 90°
• β: 113.808 ± 0.002°
• γ: 90°
• Cell volume: 1258.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No