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Information card for entry 7005506
Preview
| Coordinates | 7005506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Dimethoxyethane-lithium-eta$5-2-(1,3-dimesityl-1,3,2- diazaphospholenyl)-cyclopentadienide |
|---|---|
| Chemical name | Dimethoxyethane-lithium-eta^5-2-(1,3-dimesityl-1,3,2-diazaphospholenyl)- cyclopentadienide |
| Formula | C29 H38 Li N2 O2 P |
| Calculated formula | C29 H38 Li N2 O2 P |
| SMILES | p1(n(ccn1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Li]12345[O](C)CC[O]1C |
| Title of publication | Structures, dynamic behaviour, and reactivity of P-cyclopentadienyl-substituted 1,3,2-diazaphospholenes |
| Authors of publication | Sebastian Burck; Dietrich Gudat; Martin Nieger; Jürgen Tirreé |
| Journal of publication | Dalton Transactions |
| Year of publication | 2007 |
| Journal issue | 19 |
| Pages of publication | 1891 |
| a | 8.595 ± 0.0003 Å |
| b | 21.7213 ± 0.0008 Å |
| c | 14.6049 ± 0.0006 Å |
| α | 90° |
| β | 92.711 ± 0.002° |
| γ | 90° |
| Cell volume | 2723.6 ± 0.18 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179759 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/55. |
7005506.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 {}' |
7005506.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005506.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005506.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005506.cif |
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Users of the data should acknowledge the original authors of the
structural data.