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Information card for entry 4109304
Preview
| Coordinates | 4109304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H38 Cl2 Mo Si2 |
|---|---|
| Calculated formula | C24 H38 Cl2 Mo Si2 |
| SMILES | [cH]12[cH]3[cH]4[Mo]56789%10%1113([cH]1[cH]5[c]7([cH]9[cH]%11[cH]%101)[Si](Cl)(C(C)C)C(C)C)[cH]2[cH]6[c]48[Si](C(C)C)(C(C)C)Cl |
| Title of publication | Dilithiation of Bis(benzene)molybdenum and Subsequent Isolation of a Molybdenum-Containing Paracyclophane |
| Authors of publication | Holger Braunschweig; Nele Buggisch; Ulli Englert; Melanie Homberger; Thomas Kupfer; Dirk Leusser; Matthias Lutz; Krzysztof Radacki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 4840 - 4846 |
| a | 7.7393 ± 0.0004 Å |
| b | 7.7393 ± 0.0004 Å |
| c | 37.305 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1935.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109304.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4109304.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109304.cif |
| 58069 | 2012-05-24 | cif/ Adding structures of 4109304 via cif-deposit CGI script. |
4109304.cif |
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Users of the data should acknowledge the original authors of the
structural data.