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Information card for entry 4507139
Preview
| Coordinates | 4507139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H44 Cl3 F3 N2 O3 Ru S |
|---|---|
| Calculated formula | C35 H44 Cl3 F3 N2 O3 Ru S |
| SMILES | [Ru]123456([N](c7c(C)cccc7C)=C(C)C=C(C)N1c1c(C)cccc1C)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl |
| Title of publication | Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes |
| Authors of publication | Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | 2505 |
| a | 13.3963 ± 0.0004 Å |
| b | 12.4531 ± 0.0003 Å |
| c | 23.0725 ± 0.0006 Å |
| α | 90° |
| β | 106.164 ± 0.003° |
| γ | 90° |
| Cell volume | 3696.92 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507139.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507139.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507139.cif |
| 72010 | 2013-01-21 | cif/ Adding structures of 4507138, 4507139, 4507140, 4507141 via cif-deposit CGI script. |
4507139.cif |
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Users of the data should acknowledge the original authors of the
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