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Information card for entry 4110112
Preview
| Coordinates | 4110112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H54 B9 N5 Zr |
|---|---|
| Calculated formula | C29 H54 B9 N5 Zr |
| SMILES | [Zr]1234567([C]89%10([CH]%11%121[BH]1%136[BH]6%147[BH]759[BH]59%14[BH]%14%136[BH]6%111[BH]1%10%12[BH]875[BH]9%1461)C12c2ccccc2C=C1C(NC(C)C)=[N]3C(C)C)[N](C(C)C)=C(N4C(C)C)N(CC)CC |
| Title of publication | Reaction of [σ:η5-(C9H6)C2B9H10]Zr(NMe2)(DME) with Guanidines: Metallacarborane-Mediated C-N Bond Cleavage and 1,5-Sigmatropic Rearrangement |
| Authors of publication | Hao Shen; Hoi-Shan Chan; Zuowei Xie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12934 - 12935 |
| a | 21.341 ± 0.004 Å |
| b | 22.538 ± 0.005 Å |
| c | 16.423 ± 0.003 Å |
| α | 90° |
| β | 92.19 ± 0.03° |
| γ | 90° |
| Cell volume | 7893 ± 3 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 | 0.202 |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.2606 |
| Weighted residual factors for all reflections included in the refinement | 0.3301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178872 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110112.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110112.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110112.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110112.cif |
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Users of the data should acknowledge the original authors of the
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