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Information card for entry 1556859
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1556859.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H16 N2 O2 |
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Calculated formula | C15 H16 N2 O2 |
SMILES | O=C1C2=C(N(C(N2C)(C)C)C)C(=O)c2c1cccc2 |
Title of publication | Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives |
Authors of publication | Wen, Jin; Turowski, Michał; Dron, Paul I.; Chalupský, Jakub; Grotjahn, Robin; Maier, Toni M.; Fatur, Steven M.; Havlas, Zdeněk; Johnson, Justin C.; Kaupp, Martin; Michl, Josef |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2019 |
a | 11.4176 ± 0.001 Å |
b | 13.5604 ± 0.0012 Å |
c | 16.3722 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2534.9 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.15 K |
Number of distinct elements | 4 |
Space group number | 41 |
Hermann-Mauguin space group symbol | A e a 2 |
Hall space group symbol | A 2 -2ab |
Residual factor for all reflections | 0.0286 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for significantly intense reflections | 0.0756 |
Weighted residual factors for all reflections included in the refinement | 0.0761 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1556859.html
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Users of the data should acknowledge the original authors of the
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