Information card for entry 7101180

Structure parameters

• Formula: C As F6 I N S3
• Calculated formula: C As F6 I N S3
• SMILES: C1(=NS[S+]S1)I.[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: 6.2389 ± 0.001 Å
• b: 8.0343 ± 0.0012 Å
• c: 10.143 ± 0.0016 Å
• α: 87.847 ± 0.002°
• β: 84.629 ± 0.002°
• γ: 70.804 ± 0.002°
• Cell volume: 478.03 ± 0.13 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: 0.0584
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No