Information card for entry 7206764

Structure parameters

• Common name: CAGLIARI 165
• Formula: C20 H13 Br7 N2
• Calculated formula: C20 H13 Br7 N2
• SMILES: c1(c[nH+]ccc1)/C(=C(c1ccc(cc1)/C(=C(\c1cnccc1)Br)Br)\Br)Br.Br[Br-]Br
• Title of publication: CT-adduct vs. pyridinium polyhalide salt formation in the reactions between polypyridyl donors and dihalogens: reactivity of 1,4-di-(3′-pyridylethynyl)benzene towards Br2 and I2
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Coles, Simon J.; Devillanova, Francesco A.; Hursthouse, Michael B.; Coles (née Huth), Susanne L.; Isaia, Francesco; Lippolis, Vito; Mancini, Annalisa
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6319
• a: 7.0558 ± 0.0003 Å
• b: 13.6319 ± 0.0003 Å
• c: 14.1191 ± 0.0005 Å
• α: 106.205 ± 0.002°
• β: 95.292 ± 0.002°
• γ: 104.352 ± 0.002°
• Cell volume: 1244.22 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No