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Information card for entry 4071567
Preview
| Coordinates | 4071567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H76 B9 Na3 O7 |
|---|---|
| Calculated formula | C38 H76 B9 Na3 O7 |
| SMILES | [Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1(CCCC1)[Na][O]1CCCC1.[C]123(C(C)(C)[c-]4cccc4)[C]45[BH]67[BH]89[BH]%101[BH]1%118[BH]879[BH]746[BH]435[BH]2%101[BH]%11874.O1CCCC1 |
| 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 | 11.221 ± 0.002 Å |
| b | 14.459 ± 0.003 Å |
| c | 33.118 ± 0.007 Å |
| α | 87.401 ± 0.006° |
| β | 87.563 ± 0.005° |
| γ | 67.18 ± 0.004° |
| Cell volume | 4945.7 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2217 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.2513 |
| Weighted residual factors for all reflections included in the refinement | 0.3107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.819 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183806 (current) | 2016-06-20 | cif/4-7: Fixing some wrong Z values. |
4071567.cif |
| 178604 | 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. |
4071567.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071567.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071567.cif |
| 43921 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071567, 4071568, 4071569, 4071570, 4071571, 4071572 via cif-deposit CGI script. |
4071567.cif |
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Users of the data should acknowledge the original authors of the
structural data.