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Information card for entry 7209544
Preview
Coordinates | 7209544.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3,3'-AzoPy 8-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-I-F4- PhCH=NOH)2 |
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Chemical name | 3,3'-AzoPy 8-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-I-F4-PhCH=NOH)2 |
Formula | C24 H12 F8 I2 N6 O2 |
Calculated formula | C24 H12 F8 I2 N6 O2 |
SMILES | Ic1c(c(c(c(c1F)F)/C=N/O)F)F.c1(cnccc1)/N=N/c1cnccc1.Ic1c(c(c(c(c1F)F)/C=N/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 | 5.6341 ± 0.0004 Å |
b | 10.4834 ± 0.0007 Å |
c | 11.5197 ± 0.0008 Å |
α | 75.365 ± 0.002° |
β | 77.562 ± 0.002° |
γ | 80.975 ± 0.002° |
Cell volume | 639.09 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0194 |
Residual factor for significantly intense reflections | 0.0186 |
Weighted residual factors for significantly intense reflections | 0.0439 |
Weighted residual factors for all reflections included in the refinement | 0.0444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
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/7209544.html
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Users of the data should acknowledge the original authors of the
structural data.