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Information card for entry 7248717
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Coordinates | 7248717.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H13 Cl N2 O2 S |
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Calculated formula | C13 H13 Cl N2 O2 S |
Title of publication | Crystal Engineering for Intramolecular π—π Stacking: Effect of Substitution of Electron Donating and Withdrawing Group on Molecular Geometry in Conformationally Flexible Sulfoesters and Sulfonamides |
Authors of publication | Shaikh, Samir R.; Gawade, Rupesh L.; Dabke, Niteen B.; Dash, Soumya Ranjan; Vanka, Kumar; Gonnade, Rajesh G. |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
a | 14.225 ± 0.003 Å |
b | 7.0381 ± 0.0014 Å |
c | 14.882 ± 0.003 Å |
α | 90° |
β | 116.423 ± 0.007° |
γ | 90° |
Cell volume | 1334.3 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0276 |
Residual factor for significantly intense reflections | 0.0265 |
Weighted residual factors for significantly intense reflections | 0.0728 |
Weighted residual factors for all reflections included in the refinement | 0.0737 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 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/7248717.html
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