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Information card for entry 7245472
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Coordinates | 7245472.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | benzimidazole |
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Chemical name | (4-bromophenyl)(4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)methanone |
Formula | C18 H11 Br F3 N3 O2 |
Calculated formula | C18 H11 Br F3 N3 O2 |
Title of publication | Uncovering the origins of supramolecular similarity in a series of benzimidazole structures |
Authors of publication | Orlando, Tainára; Lopes, Leandro C.; Neumann, Darlon A. M.; Andrade, Valquiria P.; Mittersteiner, Mateus; Rocha, Cláudia Q.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.; Salbego, Paulo R. S. |
Journal of publication | CrystEngComm |
Year of publication | 2022 |
a | 5.9853 ± 0.0002 Å |
b | 15.8708 ± 0.0005 Å |
c | 17.1004 ± 0.0006 Å |
α | 90° |
β | 90.897 ± 0.001° |
γ | 90° |
Cell volume | 1624.19 ± 0.09 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0335 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for significantly intense reflections | 0.0565 |
Weighted residual factors for all reflections included in the refinement | 0.0594 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0342 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7245472.html
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Users of the data should acknowledge the original authors of the
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