Information card for entry 1507115

Structure parameters

• Formula: C27 H19 Br4 N2 O2
• Calculated formula: C27 H20 Br4 N2 O2
• SMILES: BrC(=C1[C@H](O)[C@@H](C=CC1=C(Br)Br)c1ccc(OC)cc1)Br.c12nc3c(cccc3)nc1cccc2.BrC(=C1[C@@H](O)[C@H](C=CC1=C(Br)Br)c1ccc(OC)cc1)Br.c12nc3c(cccc3)nc1cccc2
• Title of publication: Tetrabromobutatriene: completing the perhalocumulene series.
• Authors of publication: Liu, Pei-Hua; Li, Lei; Webb, Jeffrey A.; Zhang, Yi; Goroff, Nancy S.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2081 - 2083
• a: 8.6234 ± 0.001 Å
• b: 12.866 ± 0.0015 Å
• c: 13.3868 ± 0.0016 Å
• α: 71.469 ± 0.002°
• β: 74.489 ± 0.002°
• γ: 71.885 ± 0.002°
• Cell volume: 1314.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No