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Information card for entry 1515434
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| Coordinates | 1515434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Hob)Ti(O2C12H4[NO2]4) . 2 CHCl3 |
|---|---|
| Chemical name | (2'-(4-p-tolyl-2,4-butanedionato)-biphenyl-2-N-methylacetohydroxamato)- (3,3',5,5'-tetranitrobiphenyl-2,2'-diolato)titanium(IV) dichloroform solvate |
| Formula | C40 H29 Cl6 N5 O14 Ti |
| Calculated formula | C40 H29 Cl6 N5 O14 Ti |
| SMILES | Cc1ccc(cc1)C1=[O][Ti]234(OC(=C1)Cc1ccccc1c1c(CC(=[O]3)N(O2)C)cccc1)Oc1c(cc(cc1c1c(O4)c(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Gauging electronic dissymmetry in bis-chelates of titanium(iv) using sterically and electronically variable 2,2′-biphenoxides |
| Authors of publication | Kongprakaiwoot, Natcharee; Quiroz-Guzman, Mauricio; Oliver, Allen G.; Brown, Seth N. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | 331 |
| a | 11.2931 ± 0.0004 Å |
| b | 13.344 ± 0.0005 Å |
| c | 15.1141 ± 0.0006 Å |
| α | 96.792 ± 0.002° |
| β | 102.423 ± 0.002° |
| γ | 93.434 ± 0.003° |
| Cell volume | 2200.11 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1515434.cif |
| 111810 | 2014-04-28 | cif/ Adding structures of 1515432, 1515433, 1515434, 1515435 via cif-deposit CGI script. |
1515434.cif |
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