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Information card for entry 4104757
Preview
| Coordinates | 4104757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-(Bis-2,6-diisopropylphenyl)-2-(2',3',4',5'-tetraethylphospholyl)- 4,5-dimethyl-dihydro-1,3,2-diazaphosphole |
|---|---|
| Formula | C40 H60 N2 P2 |
| Calculated formula | C40 H60 N2 P2 |
| SMILES | P1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)p1c(c(c(c1CC)CC)CC)CC |
| Title of publication | Diphosphines with Strongly Polarized P-P Bonds: Hybrids between Covalent Molecules and Donor-Acceptor Adducts with Flexible Molecular Structures |
| Authors of publication | Sebastian Burck; Kathrin Götz; Martin Kaupp; Martin Nieger; Johannes Weber; Jörn Schmedt auf der Günne; Dietrich Gudat |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10763 - 10774 |
| a | 10.6195 ± 0.0003 Å |
| b | 19.4211 ± 0.0006 Å |
| c | 20.5732 ± 0.0008 Å |
| α | 108.629 ± 0.002° |
| β | 95.211 ± 0.002° |
| γ | 104.049 ± 0.002° |
| Cell volume | 3834.5 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1418 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178793 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104757.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 {}' |
4104757.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104757.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104757.cif |
| 29787 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104757 via cif-deposit CGI script. |
4104757.cif |
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Users of the data should acknowledge the original authors of the
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