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Information card for entry 2239023
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| Coordinates | 2239023.cif |
|---|---|
| Structure factors | 2239023.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV) |
|---|---|
| Formula | C35 H42 N2 O Zr |
| Calculated formula | C35 H42 N2 O Zr |
| SMILES | N#C[Zr]123456789([O]=C(C(c%11ccccc%11)c%11ccccc%11)N9)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C |
| Title of publication | (Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV) |
| Authors of publication | Becker, Lisanne; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m57 |
| a | 11.8961 ± 0.0003 Å |
| b | 12.064 ± 0.0003 Å |
| c | 21.2489 ± 0.0005 Å |
| α | 90° |
| β | 97.036 ± 0.001° |
| γ | 90° |
| Cell volume | 3026.56 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239023.cif 2239023.hkl |
| 181309 | 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 2/23/90. |
2239023.cif 2239023.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. |
2239023.cif 2239023.hkl |
| 104855 | 2014-03-11 | cif/ hkl/ Adding structures of 2239023 via cif-deposit CGI script. |
2239023.cif 2239023.hkl |
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Users of the data should acknowledge the original authors of the
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