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Information card for entry 1503480
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1503480.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H28 N6 O |
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Calculated formula | C27 H28 N6 O |
SMILES | OC.N(c1ccc(C(=N\C#N)\C(=C2C=CC(=NC#N)C=C2)c2ccc(N(C)C)cc2)cc1)(C)C |
Title of publication | N,N'-Dicyanoquinone diimide-derived donor-acceptor chromophores: conformational analysis and optoelectronic properties. |
Authors of publication | Chiu, Melanie; Jaun, Bernhard; Beels, Marten T. R.; Biaggio, Ivan; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Kivala, Milan; Diederich, François |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 1 |
Pages of publication | 54 - 57 |
a | 12.319 ± 0.0003 Å |
b | 14.533 ± 0.0003 Å |
c | 16.017 ± 0.0004 Å |
α | 64.082 ± 0.0011° |
β | 69.33 ± 0.0011° |
γ | 66.126 ± 0.0013° |
Cell volume | 2303.78 ± 0.1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.1294 |
Residual factor for significantly intense reflections | 0.0689 |
Weighted residual factors for significantly intense reflections | 0.1817 |
Weighted residual factors for all reflections included in the refinement | 0.219 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
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/1503480.html
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Users of the data should acknowledge the original authors of the
structural data.