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Information card for entry 1559978
Preview
Coordinates | 1559978.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H36 N2 S2 |
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Calculated formula | C30 H36 N2 S2 |
SMILES | s1c(ncc1c1ccc(cc1)CCCCCC)c1sc(cn1)c1ccc(cc1)CCCCCC |
Title of publication | N-Oxide S‒O chalcogen bonding in conjugated materials |
Authors of publication | Sinclair, Geoffrey S.; Claridge, Robert C. M.; Kukor, Andrew J.; Hopkins, W. Scott; Schipper, Derek J. |
Journal of publication | Chemical Science |
Year of publication | 2021 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 2304 - 2312 |
a | 7.0096 ± 0.0004 Å |
b | 11.6756 ± 0.0006 Å |
c | 17.1032 ± 0.0009 Å |
α | 96.573 ± 0.002° |
β | 98.931 ± 0.002° |
γ | 99.536 ± 0.002° |
Cell volume | 1349.48 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1351 |
Residual factor for significantly intense reflections | 0.0549 |
Weighted residual factors for significantly intense reflections | 0.0847 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.316 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1559978.html
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