Information card for entry 4108597

Structure parameters

• Formula: C8 H7 Cl N3 S2 Se2
• Calculated formula: C8 H7 Cl N3 S2 Se2
• SMILES: C12C(=C(C3=C(N2CCC)[N][Se]S3)Cl)S[Se]N=1
• Title of publication: Ferromagnetic Ordering in Bisthiaselenazolyl Radicals: Variations on a Tetragonal Theme
• Authors of publication: Craig M. Robertson; Alicea A. Leitch; Kristina Cvrkalj; Daniel J. T. Myles; Robert W. Reed; Paul A. Dube; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14791 - 14801
• a: 16.1583 ± 0.0011 Å
• b: 16.1583 ± 0.0011 Å
• c: 4.3026 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1123.37 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No