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Information card for entry 4071571
Preview
| Coordinates | 4071571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H57 B9 Cl Na O6 Zr |
|---|---|
| Calculated formula | C29 H57 B9 Cl Na O6 Zr |
| SMILES | [Zr]123456789(Cl)(Cc%10ccccc%10)[C]%10%11%12(C(C)(C)[c]%131[cH]2[cH]3[cH]4[cH]5%13)[CH]126[BH]347[BH]568[BH]79%10[BH]896[BH]645[BH]423[BH]2%111[BH]%1278[BH]9642.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C |
| Title of publication | Synthesis, Structural Characterization, and Reactivity of Group 4 Metallacarboranes Containing the Ligand [Me2C(C5H4)(C2B9H10)]3− |
| Authors of publication | Wang, Yaorong; Liu, Dongmei; Chan, Hoi-Shan; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 12 |
| Pages of publication | 2825 |
| a | 10.5338 ± 0.0006 Å |
| b | 13.4462 ± 0.0007 Å |
| c | 15.1478 ± 0.0008 Å |
| α | 105.486 ± 0.001° |
| β | 105.523 ± 0.001° |
| γ | 90.742 ± 0.001° |
| Cell volume | 1983.97 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| 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 |
|---|---|---|---|
| 178604 (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 4/07/15. |
4071571.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071571.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071571.cif |
| 43921 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071567, 4071568, 4071569, 4071570, 4071571, 4071572 via cif-deposit CGI script. |
4071571.cif |
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Users of the data should acknowledge the original authors of the
structural data.