Information card for entry 4022414

Structure parameters

• Formula: C14 H16 O4 S2 Se4
• Calculated formula: C14 H16 O4 S2 Se4
• SMILES: [Se]1/C(=C\2[Se]C(=C([Se]2)SCCC(=O)OC)SCCC(=O)OC)[Se]C=C1
• Title of publication: A General Method for the Synthesis of Alkylenedithio- and Bis(alkylenedithio)tetraselenafulvalenes
• Authors of publication: Kazuo Takimiya; Yoshiro Kataoka; Naoto Niihara; Yoshio Aso; Tetsuo Otsubo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5217 - 5224
• a: 22.502 ± 0.004 Å
• b: 8.811 ± 0.001 Å
• c: 10.208 ± 0.001 Å
• α: 90°
• β: 92.73 ± 0.01°
• γ: 90°
• Cell volume: 2021.6 ± 0.5 ų
• Cell temperature: 298.2 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 significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.858
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No