Information card for entry 4104400

Structure parameters

• Common name: ClBPSTMe
• Formula: C6 H3 Cl N3 S2 Se2
• Calculated formula: C6 H3 Cl N3 S2 Se2
• SMILES: [Se]1SN=C2C1=C(Cl)[C]1[Se]SN=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: 4.1932 ± 0.0002 Å
• b: 15.1413 ± 0.0008 Å
• c: 16.1531 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1025.57 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No