Information card for entry 7101179

Structure parameters

• Formula: C As Br F6 N S3
• Calculated formula: C As Br F6 N S3
• SMILES: C1(=NS[S+]S1)Br.[As](F)(F)(F)([F-])(F)F
• Title of publication: Characterisation of the thermally accessible spin triplet state in dimers of the 7π ClCNSSS+˙ in the solid state
• Authors of publication: Cameron, T. Stanley; Decken, Andreas; Kowalczyk, Radoslaw M.; McInnes, Eric J. L.; Passmore, Jack; Rawson, Jeremy M.; Shuvaev, Konstantin V.; Thompson, Laurence K.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 21
• Pages of publication: 2277 - 2279
• a: 6.1479 ± 0.0004 Å
• b: 7.9522 ± 0.0005 Å
• c: 9.924 ± 0.0006 Å
• α: 88.791 ± 0.001°
• β: 84.421 ± 0.001°
• γ: 70.508 ± 0.001°
• Cell volume: 455.17 ± 0.05 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No