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Information card for entry 7209542
Preview
Coordinates | 7209542.cif |
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Original paper (by DOI) | HTML |
Common name | 3,3'-AzoPy-3HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-I-F4-PhOH)2 |
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Chemical name | 3,3'-AzoPy-3HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-I-F4-PhOH)2 |
Formula | C22 H10 F8 I2 N4 O2 |
Calculated formula | C22 H10 F8 I2 N4 O2 |
SMILES | c1c(cccn1)/N=N/c1cnccc1.c1(c(F)c(c(c(c1F)F)I)F)O.Ic1c(c(c(c(c1F)F)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 | 19.0228 ± 0.0011 Å |
b | 16.8636 ± 0.001 Å |
c | 7.2425 ± 0.0004 Å |
α | 90° |
β | 93.198 ± 0.002° |
γ | 90° |
Cell volume | 2319.7 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0196 |
Residual factor for significantly intense reflections | 0.0176 |
Weighted residual factors for significantly intense reflections | 0.045 |
Weighted residual factors for all reflections included in the refinement | 0.0463 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/7209542.html
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Users of the data should acknowledge the original authors of the
structural data.