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Information card for entry 7017087
Preview
| Coordinates | 7017087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (Br{NMe}salan)Ti(OCH2C(CH3)2C(O)O) . 0.5 HOCH2C(CH3)2CO2H . 0.5 CHCl3 |
|---|---|
| Chemical name | [N,N'-Dimethyl-N,N'-bis-(2-oxido-5-bromobenzyl)ethylenediamine](2,2- dimethyl-3-oxidopropanoato)titanium(IV) hemi-hydroxypivalic acid hemi- chloroform solvate |
| Formula | C26 H33.5 Br2 Cl1.5 N2 O6.5 Ti |
| Calculated formula | C26 H33.5 Br2 Cl1.5 N2 O6.5 Ti |
| Title of publication | Redox-active tetrahydrosalen (salan) complexes of titanium. |
| Authors of publication | Quiroz-Guzman, Mauricio; Oliver, Allen G.; Loza, Andrew J.; Brown, Seth N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 43 |
| Pages of publication | 11458 - 11468 |
| a | 19.9705 ± 0.0015 Å |
| b | 21.278 ± 0.0016 Å |
| c | 14.1667 ± 0.0011 Å |
| α | 90° |
| β | 98.6784 ± 0.0012° |
| γ | 90° |
| Cell volume | 5951 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7017087.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7017087.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017087.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017087.cif |
| 30050 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017085, 7017086, 7017087 via cif-deposit CGI script. |
7017087.cif |
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