Information card for entry 4104399

Structure parameters

• Common name: ClBPTSMe
• Formula: C6 H3 Cl N3 S2 Se2
• Calculated formula: C6 H3 Cl N3 S2 Se2
• SMILES: [Se]1N=C2C(S1)=C(Cl)[C]1S[Se]N=C1N2C
• Title of publication: Structure and Property Correlations in Heavy Atom Radical Conductors
• Authors of publication: Alicea A. Leitch; Xueyang Yu; Stephen M. Winter; Richard A. Secco; Paul A. Dube; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7112 - 7125
• a: 4.1566 ± 0.0004 Å
• b: 14.0039 ± 0.0012 Å
• c: 16.4888 ± 0.0015 Å
• α: 90°
• β: 94.338 ± 0.006°
• γ: 90°
• Cell volume: 957.04 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No