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Information card for entry 4025751
Preview
| Coordinates | 4025751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-bis[bis[diisopropylamino)phosphino]-1H-imidazol-2-ylidene |
|---|---|
| Formula | C27 H58 N6 P2 |
| Calculated formula | C27 H58 N6 P2 |
| SMILES | [C]1N(P(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C=CN1P(N(C(C)C)C(C)C)N(C(C)C)C(C)C |
| Title of publication | N-Phosphorylated Imidazolium Salts as Precursors to 2- and 5-Phosphorylated Imidazoles and New Imidazol-2-ylidenes Featuring the PNCN Unit |
| Authors of publication | Anatolii P. Marchenko; Heorgii N. Koidan; Anastasiya N. Huryeva; Evgeniy V. Zarudnitskii; Aleksandr A. Yurchenko; Aleksandr N. Kostyuk |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7141 - 7145 |
| a | 12.7933 ± 0.0005 Å |
| b | 7.6796 ± 0.0003 Å |
| c | 17.9035 ± 0.0007 Å |
| α | 90° |
| β | 110.324 ± 0.002° |
| γ | 90° |
| Cell volume | 1649.47 ± 0.11 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025751.cif |
| 178436 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025751.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4025751.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025751.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025751.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025751.cif |
| 11556 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025751 via cif-deposit CGI script. |
4025751.cif |
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