Information card for entry 2013001

Structure parameters

• Common name: 1,3,5,7-tetraselenathiocalix[4]arene
• Chemical name: 1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
• Formula: C16 H8 S4 Se4
• Calculated formula: C16 H8 S4 Se4
• SMILES: c12ccc(s1)[Se]c1ccc(s1)[Se]c1ccc(s1)[Se]c1ccc([Se]2)s1
• Title of publication: 1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
• Authors of publication: Kunnari, Sari M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgren, Markku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o610 - o611
• a: 6.3186 ± 0.0013 Å
• b: 8.0176 ± 0.0016 Å
• c: 9.7493 ± 0.0019 Å
• α: 97.96 ± 0.03°
• β: 92.49 ± 0.03°
• γ: 92.68 ± 0.03°
• Cell volume: 487.98 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes