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Information card for entry 7209541
Preview
Coordinates | 7209541.cif |
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Original paper (by DOI) | HTML |
Common name | 3,3'-AzoPy 2-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4- PhCOOH)2 |
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Chemical name | 3,3'-AzoPy 2-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhCOOH)2 |
Formula | C24 H10 Br2 F8 N4 O4 |
Calculated formula | C24 H10 Br2 F8 N4 O4 |
SMILES | Brc1c(c(c(c(c1F)F)C(=O)O)F)F.c1c(cccn1)/N=N/c1cnccc1.Brc1c(c(c(c(c1F)F)C(=O)O)F)F |
Title of publication | Competing hydrogen-bond and halogen-bond donors in crystal engineering |
Authors of publication | Aakeröy, Christer B.; Panikkattu, Sheelu; Chopade, Prashant D.; Desper, John |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 16 |
Pages of publication | 3125 |
a | 4.8724 ± 0.0003 Å |
b | 22.0007 ± 0.0013 Å |
c | 11.6936 ± 0.0007 Å |
α | 90° |
β | 101.336 ± 0.003° |
γ | 90° |
Cell volume | 1229.06 ± 0.13 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0275 |
Residual factor for significantly intense reflections | 0.0261 |
Weighted residual factors for significantly intense reflections | 0.0679 |
Weighted residual factors for all reflections included in the refinement | 0.0688 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
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/7209541.html
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Users of the data should acknowledge the original authors of the
structural data.