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Information card for entry 1513421
Preview
Coordinates | 1513421.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H55 Cl13 N2 O7.5 P |
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Calculated formula | C52 H40 Cl13 N2 O6 P |
SMILES | Clc1c2O[P]34(Oc2c(c(c1Cl)Cl)Cl)(Oc1c(O4)c(Cl)c(c(c1Cl)Cl)Cl)Oc1c(O3)c(Cl)c(c(c1Cl)Cl)Cl.CCN1c2ccccc2C(/C1=C\C=C1/CCCC(=C1Cl)/C=C/C1=[N+](CC)c2c(C1(C)C)cccc2)(C)C |
Title of publication | NIR-Absorbing Heptamethine Dyes with Tailor-Made Counterions for Application in Light to Energy Conversion. |
Authors of publication | Véron, Anna C; Zhang, Hui; Linden, Anthony; Nüesch, Frank; Heier, Jakob; Hany, Roland; Geiger, Thomas |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 4 |
Pages of publication | 1044 - 1047 |
a | 12.8224 ± 0.0003 Å |
b | 14.2116 ± 0.0003 Å |
c | 18.3477 ± 0.0004 Å |
α | 98.9303 ± 0.0018° |
β | 107.07 ± 0.002° |
γ | 101.931 ± 0.002° |
Cell volume | 3042.64 ± 0.13 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0776 |
Residual factor for significantly intense reflections | 0.0643 |
Weighted residual factors for significantly intense reflections | 0.1714 |
Weighted residual factors for all reflections included in the refinement | 0.1825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1513421.html
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Users of the data should acknowledge the original authors of the
structural data.