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Information card for entry 4307347
Preview
| Coordinates | 4307347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (5) Ti(Opy)2(Obut)2 |
|---|---|
| Formula | C20 H30 N2 O4 Ti |
| Calculated formula | C20 H30 N2 O4 Ti |
| SMILES | [Ti]12(OC(C)(C)C)(OC(C)(C)C)(OCc3[n]1cccc3)OCc1[n]2cccc1 |
| Title of publication | Controlled Synthesis of a Structurally Characterized Family of Sterically Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides |
| Authors of publication | Timothy J. Boyle; Robin M. Sewell; Leigh Anna M. Ottley; Harry D. Pratt; Christopher J. Quintana; Scott D. Bunge |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 1825 - 1835 |
| a | 15.122 ± 0.004 Å |
| b | 17.851 ± 0.005 Å |
| c | 16.628 ± 0.004 Å |
| α | 90° |
| β | 101.728 ± 0.005° |
| γ | 90° |
| Cell volume | 4395 ± 2 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 | 0.1605 |
| Residual factor for significantly intense reflections | 0.0888 |
| Weighted residual factors for significantly intense reflections | 0.2042 |
| Weighted residual factors for all reflections included in the refinement | 0.2465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307347.cif |
| 179111 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/73. |
4307347.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4307347.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307347.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307347.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307347.cif |
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Users of the data should acknowledge the original authors of the
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