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Information card for entry 1512903
Preview
| Coordinates | 1512903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4) Nb(cat)2(cat-H)(py) |
|---|---|
| Formula | C38 H32 N4 Nb O6 |
| Calculated formula | C38 H32 N4 Nb O6 |
| SMILES | [Nb]123(Oc4ccccc4O1)(Oc1ccccc1O2)(Oc1ccccc1O3)[n]1ccccc1.n1ccccc1.c1cccnc1.n1ccccc1 |
| Title of publication | Catechol derivatives of Group 4 and 5 compounds |
| Authors of publication | Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland |
| Journal of publication | Polyhedron |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 10 |
| Pages of publication | 1143 - 1152 |
| a | 9.9941 ± 0.0012 Å |
| b | 10.3747 ± 0.0012 Å |
| c | 31.784 ± 0.004 Å |
| α | 90° |
| β | 97.73 ± 0.002° |
| γ | 90° |
| Cell volume | 3265.6 ± 0.7 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0724 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512903.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 {}' |
1512903.cif |
| 91064 | 2013-12-06 | cif/ Adding structures of 1512900, 1512901, 1512902, 1512903, 1512904 via cif-deposit CGI script. |
1512903.cif |
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Users of the data should acknowledge the original authors of the
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