Information card for entry 4350628

Structure parameters

• Common name: PhBPSTMe
• Formula: C12 H11 N3 S2 Se2
• Calculated formula: C12 H11 N3 S2 Se2
• SMILES: C12=C(C(c3ccccc3)=C3C(N2C)=N[Se]S3)S[Se][N]1
• 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: 15.6723 ± 0.0008 Å
• b: 15.6723 Å
• c: 4.6889 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 997.39 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• RFsqd: 0.12711
• Goodness-of-fit parameter for all reflections: 626.98
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: Kα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No