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Information card for entry 4517139
Preview
| Coordinates | 4517139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H31 Fe O2 P |
|---|---|
| Calculated formula | C30 H31 Fe O2 P |
| SMILES | [Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C(=O)CCCCC |
| Title of publication | Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a Crystalline Solid to a Supramolecular “Iron-Truss” Polymer |
| Authors of publication | Lanigan, Nicholas; Assoud, Abdeljalil; Wang, Xiaosong |
| Journal of publication | ACS Macro Letters |
| Year of publication | 2014 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 1281 |
| a | 41.3534 ± 0.0006 Å |
| b | 64.6397 ± 0.0009 Å |
| c | 8.1309 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 21734.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.314 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243460 (current) | 2019-11-26 | cif/ Adding structures of 4517139 via cif-deposit CGI script. |
4517139.cif |
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