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Information card for entry 7003534
Preview
| Coordinates | 7003534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H72 B20 N8 Zr2 |
|---|---|
| Calculated formula | C36 H72 B20 N8 Zr2 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]379C(C)([c]37[cH]9[Zr]%14%15%16%177([C]74%11[BH]4%111[BH]125[BH]268[BH]5%10%12[BH]%1374[BH]%11125)(N(C)CC[NH]%14C)(NC(=CC#[N][Zr]124567([C]8%10%11[BH]%12%13%14[BH]%18%19%20[BH]%21%22%23[BH]%248([C]%14%20%22C(C)(C)[c]82[cH]7[cH]6[cH]5[cH]48)[BH]24%23[BH]5%19%21[BH]6%13%18[BH]7%10%12[BH]%11%242[BH]4567)(N(C)CC[NH]1C)NC(=CC#[N]%15)C)C)[cH]3[cH]%16[cH]9%17)C |
| 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 | 14.9331 ± 0.0015 Å |
| b | 9.9265 ± 0.001 Å |
| c | 17.1701 ± 0.0017 Å |
| α | 90° |
| β | 93.545 ± 0.002° |
| γ | 90° |
| Cell volume | 2540.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
7003534.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003534.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003534.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. | 7003534.cif |
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Users of the data should acknowledge the original authors of the
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