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Information card for entry 7245473
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Coordinates | 7245473.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | benzoimidazole |
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Chemical name | (4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)(4-methoxyphenyl)methanone |
Formula | C19 H14 F3 N3 O3 |
Calculated formula | C19 H14 F3 N3 O3 |
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 | 6.0869 ± 0.0003 Å |
b | 15.3931 ± 0.0008 Å |
c | 17.535 ± 0.0009 Å |
α | 90° |
β | 92.951 ± 0.002° |
γ | 90° |
Cell volume | 1640.79 ± 0.14 Å3 |
Cell temperature | 110.38 K |
Ambient diffraction temperature | 110 K |
Number of distinct elements | 5 |
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 | 0.0593 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.1199 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0683 |
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/7245473.html
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Users of the data should acknowledge the original authors of the
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