Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512934
Preview
| Coordinates | 1512934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H78 O11 Ti2 |
|---|---|
| Calculated formula | C45 H78 O11 Ti2 |
| SMILES | O(c1ccc2C3=[O]4[Ti]5([O]([Ti]4([O]5CC(C)(C)C)(Oc2c1)(OCC(C)(C)C)OCC(C)(C)C)CC(C)(C)C)(Oc1c3ccc(OC)c1)(OCC(C)(C)C)OCC(C)(C)C)C |
| Title of publication | Structural characterization of the coordination behavior of 4,4'-di-methoxy,2,2'-di-ol-benzophenone modified metal alkoxides |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2010 |
| Journal volume | 364 |
| Journal issue | 1 |
| Pages of publication | 69 - 80 |
| a | 10.486 ± 0.0014 Å |
| b | 26.865 ± 0.004 Å |
| c | 18.365 ± 0.002 Å |
| α | 90° |
| β | 99.318 ± 0.003° |
| γ | 90° |
| Cell volume | 5105.3 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512934.cif |
| 176729 | 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. |
1512934.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 {}' |
1512934.cif |
| 91076 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating titles (replacing the "′" XML entity with a single quote "'") in the 1512933--1512945 COD entries. |
1512934.cif |
| 91069 | 2013-12-06 | cif/ Adding structures of 1512933, 1512934, 1512935, 1512936, 1512937, 1512938, 1512939, 1512940, 1512941, 1512942, 1512943, 1512944, 1512945 via cif-deposit CGI script. |
1512934.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.