Information card for entry 7206765

Structure parameters

• Chemical name: 2005slh0245/132
• Formula: C20 H12 I5.5 N2
• Calculated formula: C20 H12 I5.4 N2
• 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: 26.67 ± 0.005 Å
• b: 8.4146 ± 0.0017 Å
• c: 13.05 ± 0.003 Å
• α: 90°
• β: 118.49 ± 0.03°
• γ: 90°
• Cell volume: 2574 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No