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Information card for entry 4313949
Preview
| Coordinates | 4313949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H49 F3 N3 O3 P S2 |
|---|---|
| Calculated formula | C30 H49 F3 N3 O3 P S2 |
| SMILES | P(=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Sc1n(c(c([n+]1C(C)C)C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Chalcogeno-urea Ligands on a Phosphadiazonium Lewis Acceptor: A New Synthetic Approach to Ch-P Bonds (Ch = O, S, Se) |
| Authors of publication | Neil Burford; Andrew D. Phillips; Heather A. Spinney; Katherine N. Robertson; T. Stanley Cameron; Robert McDonald |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 4949 - 4954 |
| a | 19.8669 ± 0.0014 Å |
| b | 10.493 ± 0.0007 Å |
| c | 18.2872 ± 0.0014 Å |
| α | 90° |
| β | 114.911 ± 0.002° |
| γ | 90° |
| Cell volume | 3457.5 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for all reflections | 0.1386 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Goodness-of-fit parameter for all reflections | 0.929 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4313949.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4313949.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313949.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313949.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' ) & |
4313949.cif |
| 7021 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313949 via cif-deposit CGI script. |
4313949.cif |
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Users of the data should acknowledge the original authors of the
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