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Information card for entry 4070494
Preview
| Coordinates | 4070494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 B Mo N6 O2 P |
|---|---|
| Calculated formula | C30 H32 B Mo N6 O2 P |
| SMILES | [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])(C#[O])#CP(c1ccccc1)c1ccccc1 |
| Title of publication | Phosphino and Phosphonito Carbyne Complexes: [Mo(\τb CX)(CO)2{HB(pzMe2)3}] (X = PPh2, P(═O)(OEt)2; pz = Pyrazol-1-yl) |
| Authors of publication | Cordiner, Richard L.; Gugger, Paul A.; Hill, Anthony F.; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 23 |
| Pages of publication | 6632 |
| a | 8.1834 ± 0.0001 Å |
| b | 10.1992 ± 0.0002 Å |
| c | 18.8867 ± 0.0004 Å |
| α | 76.1021 ± 0.0008° |
| β | 87.037 ± 0.0012° |
| γ | 81.267 ± 0.0011° |
| Cell volume | 1512.28 ± 0.05 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for all reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9754 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178593 (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 4/07/04. |
4070494.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 {}' |
4070494.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070494.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070494.cif |
| 40739 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070494 via cif-deposit CGI script. |
4070494.cif |
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