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Information card for entry 7017086
Preview
| Coordinates | 7017086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (An2N{NMe}salan)Ti(OCMe2CO2) |
|---|---|
| Chemical name | [N,N'-Dimethyl-N,N'-bis-(2-oxido-5-(di-(4-methoxyphenyl)amino)benzyl)- ethylenediamine]titanium(IV) α-oxyisobutyrate |
| Formula | C50 H54 N4 O9 Ti |
| Calculated formula | C50 H54 N4 O9 Ti |
| SMILES | [Ti]1234(Oc5c(C[N]3(C)CC[N]4(C)Cc3c(O1)ccc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)c3)cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)cc5)OC(C(=O)O2)(C)C |
| 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 | 12.703 ± 0.002 Å |
| b | 13.811 ± 0.002 Å |
| c | 14.969 ± 0.003 Å |
| α | 69.74 ± 0.002° |
| β | 79.478 ± 0.002° |
| γ | 73.082 ± 0.002° |
| Cell volume | 2347.3 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1272 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7017086.cif |
| 179874 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/70. |
7017086.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017086.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017086.cif |
| 30050 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017085, 7017086, 7017087 via cif-deposit CGI script. |
7017086.cif |
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