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Information card for entry 7017733
Preview
| Coordinates | 7017733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H28 N6 Ni O4 |
|---|---|
| Calculated formula | C12 H28 N6 Ni O4 |
| SMILES | C1[N]2(CCCC2)[Ni]2(N(=O)=O)(N(=O)=O)([NH2]C1)[NH2]CC[N]12CCCC1 |
| Title of publication | Photocrystallographic identification of metastable nitrito linkage isomers in a series of nickel(II) complexes. |
| Authors of publication | Brayshaw, Simon K.; Easun, Timothy L.; George, Michael W.; Griffin, Alexandra M. E.; Johnson, Andrew L.; Raithby, Paul R.; Savarese, Teresa L.; Schiffers, Stefanie; Warren, John E.; Warren, Mark R.; Teat, Simon J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 1 |
| Pages of publication | 90 - 97 |
| a | 8.6169 ± 0.0005 Å |
| b | 8.549 ± 0.0005 Å |
| c | 11.568 ± 0.0007 Å |
| α | 90° |
| β | 104.008 ± 0.001° |
| γ | 90° |
| Cell volume | 826.83 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.6896 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7017733.cif |
| 179881 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/77. |
7017733.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017733.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017733.cif |
| 33403 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7017729, 7017730, 7017731, 7017732, 7017733, 7017734 via cif-deposit CGI script. |
7017733.cif |
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Users of the data should acknowledge the original authors of the
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