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Information card for entry 4102545
Preview
| Coordinates | 4102545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H30 Cl4 Ir N2 P |
|---|---|
| Calculated formula | C26 H30 Cl4 Ir N2 P |
| SMILES | [Ir]1234([P](c5[nH]ccn5)(c5ccccc5)c5ccccc5)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl |
| Title of publication | Multimodal Study of Secondary Interactions in Cp*Ir Complexes of Imidazolylphosphines Bearing an NH Group |
| Authors of publication | Douglas B. Grotjahn; John E. Kraus; Hani Amouri; Marie-Noelle Rager; Andrew L. Cooksy; Amy J. Arita; Sara A. Cortes-Llamas; Arthur A. Mallari; Antonio G. DiPasquale; Curtis E. Moore; Louise M. Liable-Sands; James D. Golen; Lev N. Zakharov; Arnold L. Rheingold |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 7919 - 7934 |
| a | 8.508 ± 0.0009 Å |
| b | 16.9056 ± 0.0017 Å |
| c | 19.041 ± 0.002 Å |
| α | 90° |
| β | 96.289 ± 0.002° |
| γ | 90° |
| Cell volume | 2722.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0257 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4102545.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102545.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102545.cif |
| 25426 | 2011-09-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4102545 via cif-deposit CGI script. |
4102545.cif |
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Users of the data should acknowledge the original authors of the
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