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Information card for entry 7003533
Preview
| Coordinates | 7003533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H80 B20 N8 Si2 Zr2 |
|---|---|
| Calculated formula | C36 H80 B20 N8 Si2 Zr2 |
| SMILES | [BH]1234[C]5678[BH]9%10%11[BH]%1225[BH]251[BH]19%12[BH]9%12%11[BH]%117%10[BH]7%109[BH]32([BH]51%127)[C]48%11%10C(C)(C)[c]12[cH]3[Zr]457861([NH](C)CCN4C)(N(C#[N][Zr]1469%10%11([C]%12%13%14%15[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%25%12([C]%14%18%21%23C(C)(C)[c]%124[cH]%11[cH]%10[cH]9[cH]6%12)[BH]46%24[BH]9%20%22[BH]%10%17%19[BH]%11%13%16[BH]%15%254[BH]69%10%11)([NH](C)CCN1C)N(C#[N]5)[Si](C)(C)C)[Si](C)(C)C)[cH]2[cH]7[cH]38 |
| Title of publication | Synthesis, structure, and reactivity of Group 4 metallacycles incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand |
| Authors of publication | Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 11 |
| Pages of publication | 1454 - 1464 |
| a | 15.7412 ± 0.0016 Å |
| b | 10.7205 ± 0.0012 Å |
| c | 16.2567 ± 0.0018 Å |
| α | 90° |
| β | 101.213 ± 0.002° |
| γ | 90° |
| Cell volume | 2691 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179739 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/35. |
7003533.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003533.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003533.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003533.cif |
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Users of the data should acknowledge the original authors of the
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