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Information card for entry 4037274
Preview
Coordinates | 4037274.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H22 N8 |
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Calculated formula | C28 H22 N8 |
SMILES | c1ccccc1Cn1c(c(c2ccncc2)nn1)c1c(c2ccncc2)nnn1Cc1ccccc1 |
Title of publication | Cu(II)-Catalyzed Oxidative Formation of 5,5'-Bistriazoles. |
Authors of publication | Brassard, Christopher J.; Zhang, Xiaoguang; Brewer, Christopher R.; Liu, Peiye; Clark, Ronald J.; Zhu, Lei |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 24 |
Pages of publication | 12091 - 12105 |
a | 10.5985 ± 0.0005 Å |
b | 8.0053 ± 0.0004 Å |
c | 31.2829 ± 0.0014 Å |
α | 90° |
β | 93.6548 ± 0.0006° |
γ | 90° |
Cell volume | 2648.8 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0505 |
Weighted residual factors for significantly intense reflections | 0.1296 |
Weighted residual factors for all reflections included in the refinement | 0.1361 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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