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Information card for entry 7117411
Preview
Coordinates | 7117411.cif |
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Original paper (by DOI) | HTML |
Formula | C52 H45 N5 O3 Zn |
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Calculated formula | C52 H45 N5 O3 Zn |
SMILES | [Zn]123(n4c5=C(c6ccccc6)c6[n]2c(=C(c2n3c(cc2)C(=c2[n]1c(cc2)C(=c4cc5)c1ccc(cc1)C)Nc1cc(OC)cc(OC)c1)c1ccc(C)cc1)cc6)[O]1CCCC1 |
Title of publication | A fused meso-aminoporphyrin: a switchable near-IR chromophore |
Authors of publication | MiLosz Pawlicki; Karolina Hurej; Katarzyna Kwiecinska; Ludmila Szterenberg; Lechoslaw Latos-Grazynski |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 11362 |
a | 24.4775 ± 0.0004 Å |
b | 12.968 ± 0.0002 Å |
c | 26.5412 ± 0.0004 Å |
α | 90° |
β | 94.383 ± 0.001° |
γ | 90° |
Cell volume | 8400.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0786 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for significantly intense reflections | 0.1644 |
Weighted residual factors for all reflections included in the refinement | 0.1861 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7117411.html
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