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Information card for entry 4064082
Preview
| Coordinates | 4064082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H23 N4 O P |
|---|---|
| Calculated formula | C15 H23 N4 O P |
| SMILES | P12[C@@H]([C@@H](c3ccc(cc3)N(C)C)O)N3CN(C1)CN(C2)C3.P12[C@H]([C@H](c3ccc(cc3)N(C)C)O)N3CN(C1)CN(C2)C3 |
| Title of publication | Iridium(I) Complexes of Upper Rim Functionalized PTA Derivatives. Synthesis, Characterization, and Use in Catalytic Hydrogenations (PTA = 1,3,5-Triaaza-7-phosphaadamantane) |
| Authors of publication | Guerriero, Antonella; Erlandsson, Mikael; Ienco, Andrea; Krogstad, Donald A.; Peruzzini, Maurizio; Reginato, Gianna; Gonsalvi, Luca |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 7 |
| Pages of publication | 1874 |
| a | 16.5675 ± 0.0019 Å |
| b | 7.7963 ± 0.0008 Å |
| c | 12.4241 ± 0.0016 Å |
| α | 90° |
| β | 108.984 ± 0.013° |
| γ | 90° |
| Cell volume | 1517.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1047 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064082.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064082.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064082.cif |
| 32777 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064082 via cif-deposit CGI script. |
4064082.cif |
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Users of the data should acknowledge the original authors of the
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