Information card for entry 4032019

Structure parameters

• Formula: C28 H20 I4 N2
• Calculated formula: C28 H20 I4 N2
• SMILES: Cc1ccc(cc1)c1c(c2ccccc2c2n1c1c(cccc1)[n+]2c1ccccc1)I.I[I-]I
• Title of publication: Formation of Benzimidazoisoquinolinium and Benzimidazoisoindolinum Cyclic Systems by the Reaction of 2-(2-Alkynylphenyl)benzimidazoles with Iodine and Iodine-Iodine Interaction Including Halogen Bonding in Their Crystal Structures.
• Authors of publication: Matsumoto, Shoji; Kikuchi, Shu; Norita, Naoto; Masu, Hyuma; Akazome, Motohiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5322 - 5329
• a: 8.3087 ± 0.0002 Å
• b: 22.656 ± 0.0007 Å
• c: 14.9664 ± 0.0005 Å
• α: 90°
• β: 97.132 ± 0.001°
• γ: 90°
• Cell volume: 2795.51 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No