Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508404
Preview
| Coordinates | 1508404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H21 Mo N5 O3 |
|---|---|
| Calculated formula | C31 H21 Mo N5 O3 |
| SMILES | [Mo]1([n]2ccccc2Nc2ncccc2)([n]2c3ccccc3ccc2c2[n]1c1c(cc2)cccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives |
| Authors of publication | Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A. |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 47 - 58 |
| a | 11.4788 ± 0.0006 Å |
| b | 19.073 ± 0.001 Å |
| c | 11.9881 ± 0.0006 Å |
| α | 90° |
| β | 95.179 ± 0.001° |
| γ | 90° |
| Cell volume | 2613.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1508404.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. |
1508404.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508404.cif |
| 69132 | 2012-12-03 | cif/ Updating files of 1508404 Original log message: journal volume and issue reversed |
1508404.cif |
| 69002 | 2012-11-29 | cif/ Adding structures of 1508404 via cif-deposit CGI script. |
1508404.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.