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Information card for entry 7029400
Preview
| Coordinates | 7029400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H32 N4 Ni O3 |
|---|---|
| Calculated formula | C28 H32 N4 Ni O3 |
| SMILES | [Ni]1234([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O=N(=O)[O-] |
| Title of publication | Anion exchange in [Ni(η(5)-C5H4R)(Cl)(NHC)]. Counterion effect on the structure and catalytic activity. |
| Authors of publication | Buchowicz, Włodzimierz; Banach, Lukasz; Conder, Joanna; Guńka, Piotr A; Kubicki, Dominik; Buchalski, Piotr |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 15 |
| Pages of publication | 5847 - 5857 |
| a | 8.5478 ± 0.0003 Å |
| b | 8.8564 ± 0.0003 Å |
| c | 17.8908 ± 0.0005 Å |
| α | 89.233 ± 0.003° |
| β | 80.886 ± 0.003° |
| γ | 85.015 ± 0.003° |
| Cell volume | 1332.23 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180000 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94. |
7029400.cif |
| 108293 | 2014-03-30 | cif/ Adding structures of 7029398, 7029399, 7029400, 7029401 via cif-deposit CGI script. |
7029400.cif |
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Users of the data should acknowledge the original authors of the
structural data.