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Information card for entry 1555200
Preview
Coordinates | 1555200.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H16 N2 O2 |
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Calculated formula | C21 H16 N2 O2 |
SMILES | O=C1C2(N(C)c3cccc4cccc(N2C)c34)c2c(C1=O)cccc2 |
Title of publication | Tuning the optical properties of spiro-centered charge-transfer dyes by extending the donor or acceptor part |
Authors of publication | Wössner, Jan S.; Grenz, David C.; Kratzert, Daniel; Esser, Birgit |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 21 |
Pages of publication | 3649 |
a | 8.899 ± 0.008 Å |
b | 16.027 ± 0.013 Å |
c | 21.774 ± 0.019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3106 ± 5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.01 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1027 |
Residual factor for significantly intense reflections | 0.0676 |
Weighted residual factors for significantly intense reflections | 0.1251 |
Weighted residual factors for all reflections included in the refinement | 0.1376 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
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/1555200.html
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structural data.