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Information card for entry 2019408
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Coordinates | 2019408.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,2-Bis(4-bromophenyl)-1<i>H</i>-benzimidazole |
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Formula | C19 H12 Br2 N2 |
Calculated formula | C19 H12 Br2 N2 |
SMILES | Brc1ccc(cc1)n1c(nc2c1cccc2)c1ccc(cc1)Br |
Title of publication | π-stacking and C—<i>X</i>···<i>D</i> (<i>X</i> = H, NO~2~; <i>D</i> = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1<i>H</i>-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole |
Authors of publication | González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 1 |
Pages of publication | 55 - 59 |
a | 7.6621 ± 0.0005 Å |
b | 10.8241 ± 0.0007 Å |
c | 11.0422 ± 0.0007 Å |
α | 105.078 ± 0.006° |
β | 106.456 ± 0.006° |
γ | 96.677 ± 0.005° |
Cell volume | 830 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0782 |
Residual factor for significantly intense reflections | 0.0463 |
Weighted residual factors for significantly intense reflections | 0.1115 |
Weighted residual factors for all reflections included in the refinement | 0.129 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019408.html
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