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Information card for entry 4102744
Preview
| Coordinates | 4102744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | MeCC(2,3,5,6-C6F4)CCMe |
|---|---|
| Formula | C12 H6 F4 |
| Calculated formula | C12 H6 F4 |
| SMILES | CC#Cc1c(c(c(C#CC)c(c1F)F)F)F |
| Title of publication | M=Nα Cycloaddition and Nα-Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study |
| Authors of publication | A. Daniel Schofield; Ainara Nova; Jonathan D. Selby; Catherine D. Manley; Andrew D. Schwarz; Eric Clot; Philip Mountford |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10484 - 10497 |
| a | 5.0929 ± 0.0002 Å |
| b | 7.3053 ± 0.0003 Å |
| c | 7.6069 ± 0.0004 Å |
| α | 108.797 ± 0.0019° |
| β | 98.662 ± 0.002° |
| γ | 108.823 ± 0.002° |
| Cell volume | 243.14 ± 0.02 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0765 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178773 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27. |
4102744.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102744.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102744.cif |
| 25661 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102744 via cif-deposit CGI script. |
4102744.cif |
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Users of the data should acknowledge the original authors of the
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