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Information card for entry 1529888
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1529888.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H18 Na2 O12 P2 |
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Calculated formula | C12 H18 Na2 O12 P2 |
SMILES | P(=O)(OCC)([O-])Cc1ccc(cc1)P(=O)(OCC)[O-].[Na+].[Na+].O.O.O.O.O.O |
Title of publication | Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases. |
Authors of publication | Li, Yufeng; Jian, Fangfang |
Journal of publication | Molecules (Basel, Switzerland) |
Year of publication | 2015 |
Journal volume | 20 |
Journal issue | 8 |
Pages of publication | 14435 - 14450 |
a | 8.201 ± 0.0016 Å |
b | 28.502 ± 0.006 Å |
c | 9.712 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2270.1 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.1459 |
Residual factor for significantly intense reflections | 0.0962 |
Weighted residual factors for significantly intense reflections | 0.2405 |
Weighted residual factors for all reflections included in the refinement | 0.2891 |
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/1529888.html
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Users of the data should acknowledge the original authors of the
structural data.