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Information card for entry 1508420
Preview
| Coordinates | 1508420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 N6 Ni O8 |
|---|---|
| Calculated formula | C24 H20 N6 Ni O8 |
| SMILES | [Ni]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O=N(=O)[O-].O=N(=O)[O-] |
| Title of publication | [Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating |
| Authors of publication | Prior, Timothy J.; Rujiwatra, Apinpus; Chimupala, Yothin |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | 178 - 194 |
| a | 19.032 ± 0.001 Å |
| b | 47.979 ± 0.003 Å |
| c | 17.596 ± 0.001 Å |
| α | 90° |
| β | 116.066 ± 0.004° |
| γ | 90° |
| Cell volume | 14433.3 ± 1.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1102 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508420.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508420.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508420.cif |
| 69140 | 2012-12-03 | cif/ Adding structures of 1508420 via cif-deposit CGI script. |
1508420.cif |
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Users of the data should acknowledge the original authors of the
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