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Information card for entry 7031727
Preview
| Coordinates | 7031727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 11-(4-tert-butylphenyl)dipyrido[3,2-a:2',3'-c]phenazine |
|---|---|
| Formula | C29 H23 Cl3 N4 |
| Calculated formula | C29 H23 Cl3 N4 |
| SMILES | ClC(Cl)Cl.n1cccc2c1c1ncccc1c1nc3c(nc21)ccc(c3)c1ccc(cc1)C(C)(C)C |
| Title of publication | Stretching the phenazine MO in dppz: the effect of phenyl and phenyl-ethynyl groups on the photophysics of Re(i) dppz complexes. |
| Authors of publication | van der Salm, Holly; Larsen, Christopher B.; McLay, James R. W.; Fraser, Michael G.; Lucas, Nigel T.; Gordon, Keith C. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 47 |
| Pages of publication | 17775 - 17785 |
| a | 5.9069 ± 0.0002 Å |
| b | 10.5275 ± 0.0004 Å |
| c | 20.8395 ± 0.001 Å |
| α | 84.746 ± 0.004° |
| β | 82.237 ± 0.003° |
| γ | 77.711 ± 0.003° |
| Cell volume | 1251.96 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7031727.cif |
| 180023 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17. |
7031727.cif |
| 128398 | 2014-12-06 | cif/ Updating files of 7031727 Original log message: Adding full bibliography for 7031727.cif. |
7031727.cif |
| 120724 | 2014-07-24 | cif/ Adding structures of 7031727 via cif-deposit CGI script. |
7031727.cif |
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