Information card for entry 7115595

Structure parameters

• Formula: C28 H18 N2 S2 Se
• Calculated formula: C28 H18 N2 S2 Se
• SMILES: [se]1c(N2c3ccccc3Sc3ccccc23)ccc1N1c2ccccc2Sc2ccccc12
• Title of publication: Electronic coupling mediated by furan, thiophene, selenophene and tellurophene in a homologous series of organic mixed valence compounds
• Authors of publication: Ann Christin Jahnke; Mariana Spulber; Markus Neuburger; Cornelia G. Palivan; Oliver S. Wenger
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10883
• a: 8.0777 ± 0.0005 Å
• b: 8.1703 ± 0.0005 Å
• c: 17.9004 ± 0.0011 Å
• α: 83.481 ± 0.002°
• β: 87.961 ± 0.002°
• γ: 67.919 ± 0.002°
• Cell volume: 1087.62 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.0253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0649
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No