Information card for entry 4115122

Structure parameters

• Formula: C34 H38 Se6
• Calculated formula: C34 H38 Se6
• SMILES: [Se]1C#CC#C[Se]CCCCC[Se]C#CC#C[Se]CCCCC[Se]C#CC#C[Se]CCCCC1.Cc1ccccc1
• Title of publication: Nanotube Formation Favored by Chalcogen-Chalcogen Interactions
• Authors of publication: Daniel B. Werz; Rolf Gleiter; Frank Rominger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10638 - 10639
• a: 9.8742 ± 0.0002 Å
• b: 14.3502 ± 0.0004 Å
• c: 14.4637 ± 0.0004 Å
• α: 111.956 ± 0.001°
• β: 102.84 ± 0.001°
• γ: 103.67 ± 0.001°
• Cell volume: 1733.81 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No