Information card for entry 2204071

Structure parameters

• Formula: C20 H40 Br2
• Calculated formula: C20 H40 Br2
• SMILES: BrCCCCCCCCCCCCCCCCCCCCBr
• Title of publication: 1,20-Dibromoicosane
• Authors of publication: Naotake Nakamura; Akira Ohishi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1408 - o1410
• a: 5.482 ± 0.004 Å
• b: 5.383 ± 0.002 Å
• c: 37.412 ± 0.002 Å
• α: 90°
• β: 91.5 ± 0.02°
• γ: 90°
• Cell volume: 1103.6 ± 0.9 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes