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Information card for entry 1545527
Preview
Coordinates | 1545527.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H58 N2 Na O7 P3 |
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Calculated formula | C40 H58 N2 Na O7 P3 |
SMILES | [Na]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]=C2N(c3c(C(C)C)cccc3C(C)C)P(N(C2=[O]1)c1c(C(C)C)cccc1C(C)C)C1=PP=C(O1)O[Na]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]=C2N(c3c(C(C)C)cccc3C(C)C)P(N(C2=[O]1)c1c(C(C)C)cccc1C(C)C)C1=PP=C(O1)[O-] |
Title of publication | (Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles |
Authors of publication | Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 5 |
Pages of publication | 3720 |
a | 13.7779 ± 0.0004 Å |
b | 14.7189 ± 0.0004 Å |
c | 21.2291 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4305.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0622 |
Weighted residual factors for significantly intense reflections | 0.1736 |
Weighted residual factors for all reflections included in the refinement | 0.1762 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1545527.html
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Users of the data should acknowledge the original authors of the
structural data.