Information card for entry 4110091

Structure parameters

• Common name: ClBPTSEt
• Formula: C7 H5 Cl N3 S2 Se2
• Calculated formula: C7 H5 Cl N3 S2 Se2
• SMILES: C12C(=C(C3=C(N2CC)[N][Se]S3)Cl)S[Se]N=1
• Title of publication: Ferromagnetism in a Heavy Atom Heterocyclic Radical Conductor
• Authors of publication: Craig M. Robertson; Daniel J. T. Myles; Alicea A. Leitch; Robert W. Reed; Brynn M. Dooley; Natia L. Frank; Paul A. Dube; Laurence K. Thompson; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12688 - 12689
• a: 16.0334 ± 0.0008 Å
• b: 16.0334 ± 0.0008 Å
• c: 4.109 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1056.3 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No