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Information card for entry 7111042
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| Coordinates | 7111042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Pentacarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0) |
|---|---|
| Formula | C31 H20 Cr O5 P2 |
| Calculated formula | C31 H20 Cr O5 P2 |
| SMILES | [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]1=Cc2c(C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2 |
| Title of publication | Ambident σ- and π-donor ability of a neutral 10π-aromatic phosphoniobenzophospholide |
| Authors of publication | Gudat, Dietrich; Häp, Stefan; Szarvas, Laszlo; Nieger, Martin |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 17 |
| Pages of publication | 1637 |
| a | 10.2695 ± 0.0004 Å |
| b | 11.0128 ± 0.0004 Å |
| c | 13.7391 ± 0.0004 Å |
| α | 111.151 ± 0.002° |
| β | 93.476 ± 0.002° |
| γ | 110.126 ± 0.002° |
| Cell volume | 1330.03 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180224 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10. |
7111042.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 {}' |
7111042.cif |
| 96178 | 2014-01-28 | cif/ Adding structures of 7111042, 7111043 via cif-deposit CGI script. |
7111042.cif |
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