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Information card for entry 7249027
Preview
Coordinates | 7249027.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | benz[b]oxazole |
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Formula | C7 H5 N O |
Calculated formula | C7 H5 N O |
Title of publication | Evaluation of halogen bonding proclivity of oxazole derivatives carrying multiple acceptor sites in cocrystals with perfluorinated iodobenzenes |
Authors of publication | Sušanj, Ruđer; Bedeković, Nikola; Cerovski, Sara; Baus Topić, Nea; Nemec, Vinko; Cinčić, Dominik |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 31 |
Pages of publication | 4137 - 4145 |
a | 11.7125 ± 0.0004 Å |
b | 8.7742 ± 0.0003 Å |
c | 22.06 ± 0.0008 Å |
α | 90° |
β | 98.273 ± 0.003° |
γ | 90° |
Cell volume | 2243.47 ± 0.14 Å3 |
Cell temperature | 169.99 ± 0.1 K |
Ambient diffraction temperature | 169.99 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.1195 |
Weighted residual factors for all reflections included in the refinement | 0.1231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation probe | x-ray |
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/7249027.html
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Users of the data should acknowledge the original authors of the
structural data.