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Information card for entry 4505906
Preview
| Coordinates | 4505906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] benzene-1,3-dicarboxylate-5-carboxylic acid dimethylformamide clathrate |
|---|---|
| Formula | C51 H62 N16 Ni O10 |
| Calculated formula | C51 H62 N16 Ni O10 |
| SMILES | [Ni]123([n]4c(cc(N)cc4)c4[n]1ccc(N)c4)([n]1c(cc(N)cc1)c1[n]2ccc(N)c1)[n]1ccc(N)cc1c1[n]3ccc(N)c1.[O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C |
| Title of publication | Metal Complexes of 2,2′-Bipyridine-4,4′-diamine as Metallo-Tectons for Hydrogen Bonded Networks |
| Authors of publication | Rigby, Nicola; Jacobs, Tia; Reddy, Jayarama Prakasha; Hardie, Michaele J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1871 |
| a | 15.6484 ± 0.0014 Å |
| b | 12.5861 ± 0.001 Å |
| c | 27.588 ± 0.002 Å |
| α | 90° |
| β | 93.584 ± 0.003° |
| γ | 90° |
| Cell volume | 5422.9 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.1598 |
| Residual factor for significantly intense reflections | 0.0757 |
| Weighted residual factors for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179595 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59. |
4505906.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505906.cif |
| 57375 | 2012-05-18 | cif/ Adding structures of 4505906 via cif-deposit CGI script. |
4505906.cif |
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