Information card for entry 4107944

Structure parameters

• Formula: C7 H5 Cl N3 S2 Se2
• Calculated formula: C7 H5 Cl N3 S2 Se2
• SMILES: C1(=C2C(=NS[Se]2)N(C2[N]S[Se]C1=2)CC)Cl
• Title of publication: Enhanced Conductivity and Magnetic Ordering in Isostructural Heavy Atom Radicals
• Authors of publication: Craig M. Robertson; Alicea A. Leitch; Kristina Cvrkalj; Robert W. Reed; Daniel J. T. Myles; 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: 8414 - 8425
• a: 16.0331 ± 0.0006 Å
• b: 16.0331 ± 0.0006 Å
• c: 4.092 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051.89 ± 0.1 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: 0.0201
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No