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Information card for entry 4511254
Preview
| Coordinates | 4511254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 N4 O6 P2 |
|---|---|
| Calculated formula | C12 H18 N4 O6 P2 |
| SMILES | c1(P(=O)([O-])O)ccc(cc1)P(=O)([O-])O.C1(C2=[NH+]CCN2)=[NH+]CCN1 |
| Title of publication | Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Phosphonate, Phosphate, and Sulfonate Salts of Bis(amidines) |
| Authors of publication | Lie, Sharon; Maris, Thierry; Wuest, James D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3658 |
| a | 9.0366 ± 0.0005 Å |
| b | 8.0286 ± 0.0004 Å |
| c | 10.8628 ± 0.0006 Å |
| α | 90° |
| β | 107.809 ± 0.003° |
| γ | 90° |
| Cell volume | 750.34 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179659 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511254.cif |
| 119025 | 2014-07-05 | cif/ Updating files of 4511252, 4511253, 4511254, 4511255, 4511256, 4511257 Original log message: Adding full bibliography for 4511252--4511257.cif. |
4511254.cif |
| 115594 | 2014-06-05 | cif/ Adding structures of 4511254 via cif-deposit CGI script. |
4511254.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.