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Information card for entry 4517207
Preview
Coordinates | 4517207.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H24 N2 O4 S2 |
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Calculated formula | C36 H24 N2 O4 S2 |
SMILES | [C@]123C(=O)N(C(=O)[C@]1(C1c4c(C2c2c1cccc2)cccc4)SC1=C(C(=O)N(C1=O)Cc1ccccc1)S3)Cc1ccccc1 |
Title of publication | Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals |
Authors of publication | Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2019 |
Journal volume | 20 |
Journal issue | 1 |
Pages of publication | 291 |
a | 13.4924 ± 0.0017 Å |
b | 8.1242 ± 0.0009 Å |
c | 26.524 ± 0.003 Å |
α | 90° |
β | 90.202 ± 0.01° |
γ | 90° |
Cell volume | 2907.4 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.3321 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.0564 |
Weighted residual factors for all reflections included in the refinement | 0.0991 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.676 |
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/4517207.html
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