Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518797
Preview
| Coordinates | 1518797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | MO2(DAniF)3(OCH2CH3(HOCH2CH3) |
|---|---|
| Formula | C49 H56 Mo2 N6 O8 |
| Calculated formula | C49 H56 Mo2 N6 O8 |
| SMILES | [Mo]123([Mo](OCC)(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)[OH]CC |
| Title of publication | Dimolybdenum dimers spaced by phenylene groups: The experimental models for study of electronic coupling |
| Authors of publication | Lei, Hao; Xiao, Xuan; Meng, Miao; Cheng, Tao; Shu, Yao; Tan, Ying Ning; Liu, Chun Y. |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2015 |
| Journal volume | 424 |
| Pages of publication | 63 - 74 |
| a | 15.1128 ± 0.0008 Å |
| b | 17.4546 ± 0.0009 Å |
| c | 18.3611 ± 0.0009 Å |
| α | 90° |
| β | 92.131 ± 0.001° |
| γ | 90° |
| Cell volume | 4840.1 ± 0.4 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.0493 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518797.cif |
| 301767 | 2025-08-17 | Update bibliographic information in entry 1518797. |
1518797.cif |
| 301766 | 2025-08-17 | Updated bibliographic information in entry 1518797. |
1518797.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518797.cif |
| 133655 | 2015-03-08 | cif/ Adding structures of 1518797 via cif-deposit CGI script. |
1518797.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.