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Information card for entry 7213205
Preview
Coordinates | 7213205.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H18 N2 O2 |
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Calculated formula | C10 H18 N2 O2 |
Title of publication | Infinite, undulating chains of intermolecularly hydrogen bonded (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A single crystal X-ray, charge density distribution and spectroscopic study |
Authors of publication | Marsman, Albert W.; van Walree, Cornelis A.; Havenith, Remco W. A.; Jenneskens, Leonardus W.; Lutz, Martin; Spek, Anthony L.; Lutz, Egbertus T. G.; van der Maas, Joop H. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2000 |
Journal issue | 3 |
Pages of publication | 501 |
a | 7.1363 ± 0.0002 Å |
b | 7.2813 ± 0.0002 Å |
c | 11.6544 ± 0.0003 Å |
α | 87.8805 ± 0.0018° |
β | 72.1948 ± 0.0013° |
γ | 82.7986 ± 0.0016° |
Cell volume | 572.03 ± 0.03 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0442 |
Residual factor for significantly intense reflections | 0.0221 |
Weighted residual factors for significantly intense reflections | 0.0281 |
Weighted residual factors for all reflections included in the refinement | 0.0323 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.7211 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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