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Information card for entry 1543209
Preview
Coordinates | 1543209.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H30 N4 S4 |
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Calculated formula | C26 H30 N4 S4 |
SMILES | s1c2c(c3sccn3)c3nc(sc3c(c2nc1CCCCCC)c1sccn1)CCCCCC |
Title of publication | To bend or not to bend ‒ are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? |
Authors of publication | Conboy, Gary; Spencer, Howard J.; Angioni, Enrico; Kanibolotsky, Alexander L.; Findlay, Neil J.; Coles, Simon J.; Wilson, Claire; Pitak, Mateusz B.; Risko, Chad; Coropceanu, Veaceslav; Brédas, Jean-Luc; Skabara, Peter J. |
Journal of publication | Mater. Horiz. |
Year of publication | 2016 |
Journal volume | 3 |
Journal issue | 4 |
Pages of publication | 333 |
a | 8.5288 ± 0.0011 Å |
b | 8.7463 ± 0.0011 Å |
c | 9.9866 ± 0.0014 Å |
α | 105.144 ± 0.007° |
β | 93.192 ± 0.007° |
γ | 117.597 ± 0.008° |
Cell volume | 623.53 ± 0.16 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0633 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.1047 |
Weighted residual factors for all reflections included in the refinement | 0.113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71075 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/1543209.html
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Users of the data should acknowledge the original authors of the
structural data.