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Information card for entry 4075650
Preview
| Coordinates | 4075650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H31 B N7 O3 P W |
|---|---|
| Calculated formula | C18 H31 B N7 O3 P W |
| SMILES | [W]123([P](C)(C)C)(O[C]3(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)N=O.O=C(C)C |
| Title of publication | Dihapto-Coordinated Amide, Ester, and Aldehyde Complexes and Their Role in Decarbonylation |
| Authors of publication | Graham, Peter M.; Mocella, Christopher J.; Sabat, Michal; Harman, W. Dean |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 5 |
| Pages of publication | 911 |
| a | 10.4258 ± 0.0006 Å |
| b | 13.9196 ± 0.0008 Å |
| c | 16.9406 ± 0.001 Å |
| α | 90° |
| β | 94.861 ± 0.001° |
| γ | 90° |
| Cell volume | 2449.6 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178645 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56. |
4075650.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 {}' |
4075650.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075650.cif |
| 50601 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075650 via cif-deposit CGI script. |
4075650.cif |
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