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Information card for entry 7229611
Preview
Coordinates | 7229611.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-(4-chlorophenyl)-3-phenyltriazenide N1-oxide |
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Formula | C12 H10 Cl N3 O |
Calculated formula | C12 H10 Cl N3 O |
SMILES | Clc1ccc(NN=N(=O)c2ccccc2)cc1 |
Title of publication | Understanding the crystalline formation of triazene N-oxides and the role of halogen⋯π interactions |
Authors of publication | Martins, Marcos A. P.; Salbego, Paulo R. S.; de Moraes, Guilherme A.; Bender, Caroline R.; Zambiazi, Priscilla J.; Orlando, Tainára; Pagliari, Anderson B.; Frizzo, Clarissa P.; Hörner, Manfredo |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 1 |
Pages of publication | 96 |
a | 6.168 ± 0.0009 Å |
b | 9.574 ± 0.0016 Å |
c | 19.477 ± 0.003 Å |
α | 90° |
β | 96.539 ± 0.009° |
γ | 90° |
Cell volume | 1142.7 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1158 |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for significantly intense reflections | 0.166 |
Weighted residual factors for all reflections included in the refinement | 0.1886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/7229611.html
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