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Information card for entry 4075115
Preview
| Coordinates | 4075115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H56 B9 Cl2 Mo2 N O4 P2 S2 |
|---|---|
| Calculated formula | C60 H56 B9 Cl2 Mo2 N O4 P2 S2 |
| SMILES | [Mo]1234567([C]89([BH]%10%112[BH]2%125[BH]51[BH]1%134[BH]438[BH]39%10[BH]8%134[BH]251[BH]%11%1238)c1ccccc1)[Mo]([S]6c1ccccc1)([S]7c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Oxidation of the Bis-molybdenum(0) Trianion [1,3,6-{Mo(CO)3}-3,6-(μ-H)2-1,1,1-(CO)3-2-Ph-closo-1,2-MoCB9H7]3-: Metal and Boron Vertex Substitution and Cluster Expansion§ |
| Authors of publication | Lei, Peng; McGrath, Thomas D.; Stone, F. Gordon A. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 8 |
| Pages of publication | 2011 |
| a | 10.724 ± 0.002 Å |
| b | 15.387 ± 0.003 Å |
| c | 19.162 ± 0.004 Å |
| α | 98.622 ± 0.009° |
| β | 96.983 ± 0.009° |
| γ | 99.202 ± 0.009° |
| Cell volume | 3051.5 ± 1.1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178640 (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 4/07/51. |
4075115.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075115.cif |
| 49079 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075112, 4075113, 4075114, 4075115 via cif-deposit CGI script. |
4075115.cif |
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Users of the data should acknowledge the original authors of the
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