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Information card for entry 4073391
Preview
| Coordinates | 4073391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H38 O5 Sn |
|---|---|
| Calculated formula | C30 H38 O5 Sn |
| SMILES | [Sn](c1ccccc1)(c1ccccc1)(c1ccccc1)CC1COCCOCCOCCOCCOC1 |
| Title of publication | Ph(3-n)XnSnCH2-16-crown-5 (X = F, Cl, Br, I, SCN;n= 1, 2): Intramolecular O →Sn Coordination versus Ditopic Complexation of Sodium Thiocyanate† |
| Authors of publication | Reeske, Gregor; Schürmann, Markus; Costisella, Burkhard; Jurkschat, Klaus |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 17 |
| Pages of publication | 4170 |
| a | 10.1916 ± 0.0001 Å |
| b | 23.3846 ± 0.0003 Å |
| c | 11.7911 ± 0.0001 Å |
| α | 90° |
| β | 90.5754 ± 0.0006° |
| γ | 90° |
| Cell volume | 2809.99 ± 0.05 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0277 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections included in the refinement | 0.0516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178622 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/33. |
4073391.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 {}' |
4073391.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073391.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073391.cif |
| 46317 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073391, 4073392, 4073393, 4073394, 4073395, 4073396, 4073397 via cif-deposit CGI script. |
4073391.cif |
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