Information card for entry 1504524

Structure parameters

• Chemical name: 5,15-bis(dibromomethylene)cyclopentadeca-1,3-diyne
• Formula: C17 H18 Br4
• Calculated formula: C17 H18 Br4
• SMILES: BrC(=C1CCCCCCCCCC(=C(Br)Br)C#CC#C1)Br
• Title of publication: Synthesis and characterization of cyclic alkyl tetraynes.
• Authors of publication: Spantulescu, Andreea; Luu, Thanh; Zhao, Yuming; McDonald, Robert; Tykwinski, Rik R.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 609 - 612
• a: 6.3174 ± 0.0007 Å
• b: 23.129 ± 0.003 Å
• c: 24.546 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3586.5 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No