Information card for entry 4032017

Structure parameters

• Formula: C27 H18 I4 N2
• Calculated formula: C27 H18 I4 N2
• SMILES: c12ccccc1[n+]1c(c3ccccc3c(c1c1ccccc1)I)n2c1ccccc1.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: 8.7 ± 0.002 Å
• b: 15.83 ± 0.004 Å
• c: 9.797 ± 0.002 Å
• α: 90°
• β: 90.484 ± 0.003°
• γ: 90°
• Cell volume: 1349.2 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No