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Information card for entry 4032016
Preview
Coordinates | 4032016.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H20 I4 N2 O |
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Calculated formula | C28 H20 I4 N2 O |
SMILES | c1(c(c2ccc(cc2)OC)n2c(c3c1cccc3)[n+](c1c2cccc1)c1ccccc1)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 | 9.1058 ± 0.0002 Å |
b | 14.9161 ± 0.0004 Å |
c | 21.2943 ± 0.0005 Å |
α | 90° |
β | 92.442 ± 0.001° |
γ | 90° |
Cell volume | 2889.63 ± 0.12 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
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 | 0.0395 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.1143 |
Weighted residual factors for all reflections included in the refinement | 0.1146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4032016.html
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