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Information card for entry 4073149
Preview
| Coordinates | 4073149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H47 B F15 N2 O5 Ti2 |
|---|---|
| Calculated formula | C53 H47 B F15 N2 O5 Ti2 |
| SMILES | [Ti]123456(OCc7[n]2c(ccc7)CO1)(O[Ti]12789%10(OCc%11[n]2c(ccc%11)CO1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)C |
| Title of publication | Cationic Titanium Complexes Containing Alkoxide and Carboxylate Pincer Ligands; Noninnocent Role of the Anionic Moieties in Their Reactivity |
| Authors of publication | Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Pastor, Cesar |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 11 |
| Pages of publication | 2896 |
| a | 9.3403 ± 0.0009 Å |
| b | 13.8911 ± 0.0013 Å |
| c | 19.3631 ± 0.0019 Å |
| α | 90° |
| β | 92.535 ± 0.005° |
| γ | 90° |
| Cell volume | 2509.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178620 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/31. |
4073149.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073149.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073149.cif |
| 46193 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073148, 4073149 via cif-deposit CGI script. |
4073149.cif |
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