Information card for entry 4350629

Structure parameters

• Common name: PhBPEt
• Formula: C13 H10 N3 S4
• Calculated formula: C13 H10 N3 S4
• SMILES: S1SC2=C([N]1)N(C1=NSSC1=C2c1ccccc1)CC
• Title of publication: Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in bandwidth and conductivity.
• Authors of publication: Brusso, Jaclyn L.; Derakhshan, Shahab; Itkis, Mikhail E.; Kleinke, Holger; Haddon, Robert C.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Robertson, Craig M.; Thompson, Laurence K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10958 - 10966
• a: 10.327 ± 0.002 Å
• b: 15.407 ± 0.004 Å
• c: 19.409 ± 0.004 Å
• α: 85.129 ± 0.004°
• β: 75.059 ± 0.004°
• γ: 70.421 ± 0.004°
• Cell volume: 2811.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1763
• 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