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Information card for entry 7017921
Preview
| Coordinates | 7017921.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H33 F3 N Nb O5 S |
|---|---|
| Calculated formula | C22 H33 F3 N Nb O5 S |
| SMILES | [Nb]1(OC(C)C)(OC(C)C)(OC(C)C)(OC(C)C)OC(=Cc2sc3c([n]12)cccc3)C(F)(F)F |
| Title of publication | New iso-propoxides, tert-butoxides and neo-pentoxides of niobium(v): Synthesis, structure, characterization and stabilization by trifluoroheteroarylalkenolates and pyridine ligands. |
| Authors of publication | Appel, Linus; Fiz, Raquel; Tyrra, Wieland; Mathur, Sanjay |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 7 |
| Pages of publication | 1981 - 1990 |
| a | 10.2154 ± 0.0009 Å |
| b | 15.3306 ± 0.0016 Å |
| c | 17.1146 ± 0.0014 Å |
| α | 90° |
| β | 95.429 ± 0.007° |
| γ | 90° |
| Cell volume | 2668.3 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7017921.cif |
| 179883 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/79. |
7017921.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 {}' |
7017921.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017921.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017921.cif |
| 33461 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7017919, 7017920, 7017921 via cif-deposit CGI script. |
7017921.cif |
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Users of the data should acknowledge the original authors of the
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