Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505176
Preview
| Coordinates | 4505176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H37 Cl3 Mo O2 P2 |
|---|---|
| Calculated formula | C35 H37 Cl3 Mo O2 P2 |
| SMILES | [Mo]123(Cl)([P]([C@H]([C@@H]([P]1(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1)(C[CH]2=[CH]3C)(C#[O])C#[O].ClCCl |
| Title of publication | Crystallization-Induced Asymmetric Transformations in Crotyl Molybdenum Complexes† |
| Authors of publication | Faller, J. W.; Sarantopoulos, Nikos |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2356 |
| a | 9.8187 ± 0.0006 Å |
| b | 16.4878 ± 0.0007 Å |
| c | 11.0874 ± 0.0007 Å |
| α | 90° |
| β | 107.278 ± 0.002° |
| γ | 90° |
| Cell volume | 1713.93 ± 0.17 Å3 |
| Cell temperature | 183.2 K |
| Ambient diffraction temperature | 183.2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections | 1.312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505176.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4505176.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505176.cif |
| 50198 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505175, 4505176 via cif-deposit CGI script. |
4505176.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.