Information card for entry 1507429

Structure parameters

• Formula: C10 H12 Se4
• Calculated formula: C10 H12 Se4
• SMILES: [Se]1CCC[Se]C#C[Se]CCC[Se]C#C1
• Title of publication: Self-Organization of Chalcogen-Containing Cyclic Alkynes and Alkenes To Yield Columnar Structures
• Authors of publication: Werz, Daniel B.; Staeb, Tobias H.; Benisch, Christoph; Rausch, Bernhard J.; Rominger, Frank; Gleiter, Rolf
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 339
• a: 4.5764 ± 0.0001 Å
• b: 13.449 ± 0.0003 Å
• c: 10.3777 ± 0.0001 Å
• α: 90°
• β: 95.939 ± 0.001°
• γ: 90°
• Cell volume: 635.3 ± 0.02 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No