Information card for entry 4100877

Structure parameters

• Common name: [HBPTSMe]
• Formula: C12 H8 N6 S4 Se4
• Calculated formula: C12 H8 N6 S4 Se4
• SMILES: C12C(=N[Se]S2)N(/C(=N/[Se][Se]/N=C2\C(=S)C=C3C(=N[Se]S3)N2C)C(=S)C=1)C
• Title of publication: Pressure enhanced conductivity in bis-1,2,3-thiaselenazolyl dimers
• Authors of publication: Beer, Leanne; Brusso, Jaclyn L.; Haddon, Robert C.; Itkis, Mikhail E.; Kleinke, Holger; Leitch, Alicea A.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Secco, Richard A.; Yu, Xueyang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 51
• Pages of publication: 18159 - 18170
• a: 4.924 ± 0.004 Å
• b: 12.616 ± 0.011 Å
• c: 15.086 ± 0.013 Å
• α: 90°
• β: 94.563 ± 0.014°
• γ: 90°
• Cell volume: 934.1 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No