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Information card for entry 4075121
Preview
| Coordinates | 4075121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1112 [Mo(PNP-tBu)(CO)3].CH3CN |
|---|---|
| Formula | C26 H44 Mo N4 O3 P2 |
| Calculated formula | C26 H44 Mo N4 O3 P2 |
| SMILES | [Mo]12([P](Nc3[n]2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O].N#CC |
| Title of publication | Achiral and Chiral Transition Metal Complexes with Modularly Designed Tridentate PNP Pincer-Type Ligands Based on N-Heterocyclic Diamines |
| Authors of publication | Benito-Garagorri, David; Becker, Eva; Wiedermann, Julia; Lackner, Wolfgang; Pollak, Martin; Mereiter, Kurt; Kisala, Joanna; Kirchner, Karl |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 8 |
| Pages of publication | 1900 |
| a | 8.7608 ± 0.0004 Å |
| b | 16.0486 ± 0.0007 Å |
| c | 21.8824 ± 0.0009 Å |
| α | 90° |
| β | 97.572 ± 0.001° |
| γ | 90° |
| Cell volume | 3049.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0222 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4075121.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075121.cif |
| 49081 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075120, 4075121, 4075122, 4075123, 4075124, 4075125, 4075126, 4075127, 4075128, 4075129, 4075130, 4075131, 4075132, 4075133, 4075134, 4075135, 4075136, 4075137 via cif-deposit CGI script. |
4075121.cif |
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Users of the data should acknowledge the original authors of the
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