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Information card for entry 2237776
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| Coordinates | 2237776.cif |
|---|---|
| Structure factors | 2237776.hkl |
| Original IUCr paper | HTML |
| Chemical name | {<i>N</i>,<i>N</i>-Bis[bis(2,2,2-trifluoroethoxy)phosphanyl]methylamine-κ^2^<i>P</i>,<i>P</i>'}bis(η^5^-cyclopentadienyl)titanium(II) |
|---|---|
| Formula | C19 H21 F12 N O4 P2 Ti |
| Calculated formula | C19 H21 F12 N O4 P2 Ti |
| SMILES | C(C(F)(F)F)O[P]1(N(C)[P](OCC(F)(F)F)(OCC(F)(F)F)[Ti]234567891([cH]1[cH]5[cH]4[cH]2[cH]31)[cH]1[cH]7[cH]9[cH]8[cH]61)OCC(F)(F)F |
| Title of publication | {<i>N</i>,<i>N</i>-Bis[bis(2,2,2-trifluoroethoxy)phosphanyl]methylamine-κ^2^<i>P</i>,<i>P</i>'}bis(η^5^-cyclopentadienyl)titanium(II) |
| Authors of publication | Haehnel, Martin; Hansen, Sven; Spannenberg, Anke; Beweries, Torsten |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m346 |
| a | 14.6494 ± 0.0002 Å |
| b | 20.0535 ± 0.0003 Å |
| c | 8.7694 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2576.2 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237776.cif 2237776.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237776.cif 2237776.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237776.cif 2237776.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237776.cif 2237776.hkl |
| 86440 | 2013-07-11 | cif/ Adding structures of 2237776 via cif-deposit CGI script. |
2237776.cif |
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Users of the data should acknowledge the original authors of the
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