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Information card for entry 7700075
Preview
| Coordinates | 7700075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [TpBa(Ph2CCH2CCH3Ph2)] |
|---|---|
| Formula | C76 H95 B Ba N6 |
| Calculated formula | C76 H95 B Ba N6 |
| Title of publication | Reversible addition and hydrogenation of 1,1-diphenylethylene with a barium complex. |
| Authors of publication | Shi, Xianghui; Cheng, Jianhua |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 24 |
| Pages of publication | 8565 - 8568 |
| a | 12.9194 ± 0.0019 Å |
| b | 15.11 ± 0.002 Å |
| c | 18.808 ± 0.003 Å |
| α | 81.415 ± 0.003° |
| β | 85.327 ± 0.002° |
| γ | 66.844 ± 0.003° |
| Cell volume | 3336.9 ± 0.9 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7700075.cif |
| 223797 | 2019-11-07 | cif/ Updating files of 7700075, 7700076 Original log message: Adding full bibliography for 7700075--7700076.cif. |
7700075.cif |
| 215513 | 2019-05-25 | cif/ Adding structures of 7700075, 7700076 via cif-deposit CGI script. |
7700075.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.