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Information card for entry 4075626
Preview
| Coordinates | 4075626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H44 B9 Ir N O6 P2 Re |
|---|---|
| Calculated formula | C49 H44 B9 Ir N O6 P2 Re |
| SMILES | [Ir]123456([Re]([H][B]782[BH]295[BH]5%104[C]41([BH]1%113[BH]368[BH]672[BH]29%10[BH]541[BH]%11362)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Construction of Metal Butterflies on a Metallacarborane Scaffold. 1. Synthesis and Structures of Bimetallic Precursors§ |
| Authors of publication | McGrath, Thomas D.; Du, Shaowu; Hodson, Bruce E.; Lu, Xiu Lian; Stone, F. Gordon A. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 19 |
| Pages of publication | 4444 |
| a | 10.539 ± 0.003 Å |
| b | 27.952 ± 0.007 Å |
| c | 17.337 ± 0.004 Å |
| α | 90° |
| β | 99.897 ± 0.009° |
| γ | 90° |
| Cell volume | 5031 ± 2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178645 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56. |
4075626.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075626.cif |
| 49358 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075625, 4075626, 4075627, 4075628, 4075629, 4075630 via cif-deposit CGI script. |
4075626.cif |
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Users of the data should acknowledge the original authors of the
structural data.