Information card for entry 4104401

Structure parameters

• Common name: ClBPSSMe
• Formula: C6 H3 Cl N3 Se4
• Calculated formula: C6 H3 Cl N3 Se4
• SMILES: [Se]1[Se][C]2C(=N1)N(C1=N[Se][Se]C1=C2Cl)C
• 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: 4.1978 ± 0.0002 Å
• b: 14.318 ± 0.0008 Å
• c: 16.7655 ± 0.0009 Å
• α: 90°
• β: 96.22 ± 0.001°
• γ: 90°
• Cell volume: 1001.74 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No