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Information card for entry 7233416
Preview
| Coordinates | 7233416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H30 Cl2 Mo N4 O4 |
|---|---|
| Calculated formula | C37 H30 Cl2 Mo N4 O4 |
| Title of publication | Intermolecular C‒H⋯O and n →π* and short intramolecular σ →π* interactions in the molybdenum(0) tetracarbonyl complex of a very twisted 14-membered tetraazaannulene macrocyclic ligand: structural and computational studies |
| Authors of publication | Kia, Reza; Hosseini, Mahsa; Abdolrahimi, Amin; Mahmoudi, Melika |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 35 |
| Pages of publication | 5222 |
| a | 18.659 ± 0.007 Å |
| b | 9.1804 ± 0.0008 Å |
| c | 20.117 ± 0.003 Å |
| α | 90° |
| β | 99.31 ± 0.018° |
| γ | 90° |
| Cell volume | 3400.6 ± 1.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223703 (current) | 2019-11-07 | cif/ Updating files of 7233416 Original log message: Adding full bibliography for 7233416.cif. |
7233416.cif |
| 217658 | 2019-08-23 | cif/ Adding structures of 7233416 via cif-deposit CGI script. |
7233416.cif |
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Users of the data should acknowledge the original authors of the
structural data.