Information card for entry 4107942

Structure parameters

• Formula: C7 H5 Cl N3 S2 Se2
• Calculated formula: C7 H5 Cl N3 S2 Se2
• SMILES: C12C(=C(Cl)C3=C(N2CC)[N][Se]S3)S[Se]N=1
• 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: 15.9014 ± 0.001 Å
• b: 15.9014 ± 0.001 Å
• c: 4.0161 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.49 ± 0.16 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: 0.0426
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No