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Information card for entry 7003566
Preview
| Coordinates | 7003566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4,8,11-Tetramesityl-1,4,6,8,11,12-hexaaza-5lambda5,7lambda5- diphospha-dispiro(4.1.4.1)-dodeca-2,9-diene |
|---|---|
| Chemical name | 1,4,8,11-Tetramesityl-1,4,6,8,11,12-hexaaza-5lambda5,7lambda5- diphospha-dispiro[4.1.4.1]-dodeca-2,9-diene |
| Formula | C46 H54 N6 P2 |
| Calculated formula | C46 H54 N6 P2 |
| SMILES | C1=CN(P2(=NP3(=N2)N(C=CN3c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1ccccc1 |
| Title of publication | Phosphazene vs.diazaphospholene PN-bond cleavage in spirocyclic cyclodiphosphazenes |
| Authors of publication | Burck, Sebastian; Gudat, Dietrich; Nieger, Martin; Schalley, Christoph A.; Weilandt, Torsten |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 26 |
| Pages of publication | 3478 - 3485 |
| a | 22.6662 ± 0.0008 Å |
| b | 14.4954 ± 0.0005 Å |
| c | 12.2951 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4039.6 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7003566.cif |
| 179739 | 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 7/00/35. |
7003566.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 {}' |
7003566.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003566.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003566.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003566.cif |
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Users of the data should acknowledge the original authors of the
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