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Information card for entry 7039947
Preview
| Coordinates | 7039947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Compound-1b |
|---|---|
| Formula | C10 H21 N2 Ni O12.5 P2 |
| Calculated formula | C10 H21 N2 Ni O12.5 P2 |
| Title of publication | Functionalized phosphonates as building units for multi-dimensional homo- and heterometallic 3d-4f inorganic-organic hybrid-materials. |
| Authors of publication | Köhler, C; Rentschler, E. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 32 |
| Pages of publication | 12854 - 12861 |
| a | 10.9582 ± 0.0016 Å |
| b | 10.0015 ± 0.0011 Å |
| c | 18.204 ± 0.002 Å |
| α | 90° |
| β | 105.491 ± 0.005° |
| γ | 90° |
| Cell volume | 1922.7 ± 0.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 6 |
| 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039947.cif |
| 186441 | 2016-09-10 | cif/ Updating files of 7039946, 7039947, 7039948, 7039949, 7039950, 7039951, 7039952, 7039953 Original log message: Adding full bibliography for 7039946--7039953.cif. |
7039947.cif |
| 184546 | 2016-07-20 | cif/ Adding structures of 7039946, 7039947, 7039948, 7039949, 7039950, 7039951, 7039952, 7039953 via cif-deposit CGI script. |
7039947.cif |
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Users of the data should acknowledge the original authors of the
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