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Information card for entry 7246569
Preview
Coordinates | 7246569.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H30 N3 P S |
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Calculated formula | C12 H30 N3 P S |
SMILES | S=P(NC(C)(C)C)(NC(C)(C)C)NC(C)(C)C |
Title of publication | Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CH⋯HC contacts and aliphatic–aromatic stacking |
Authors of publication | Hosseinpoor, Saeed; Pourayoubi, Mehrdad; Abrishami, Mozhgan; Sobati, Marjan; Karimi Ahmadabad, Fatemeh; Sabbaghi, Fahimeh; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Kaur, Manpreet |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 17 |
Pages of publication | 2557 - 2569 |
a | 11.1802 ± 0.0006 Å |
b | 9.6493 ± 0.0006 Å |
c | 15.1332 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1632.59 ± 0.16 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0404 |
Residual factor for significantly intense reflections | 0.0362 |
Weighted residual factors for significantly intense reflections | 0.0883 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
283195 (current) | 2023-05-05 | cif/ Updating files of 7246569, 7246570, 7246571, 7246572, 7246573 Original log message: Adding full bibliography for 7246569--7246573.cif. |
7246569.cif |
282488 | 2023-04-07 | cif/ Adding structures of 7246569, 7246570, 7246571, 7246572, 7246573 via cif-deposit CGI script. |
7246569.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.