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Information card for entry 4114577
Preview
| Coordinates | 4114577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H84 N4 P4 Si8 Zr2 |
|---|---|
| Calculated formula | C48 H84 N4 P4 Si8 Zr2 |
| SMILES | C1[P]23[Zr]456789%10(N([Si]1(C)C)[Si](C[P]5(C[Si](C)(N4[Si](C)(C)C2)C)c1ccccc1)(C)C)[c]1([P]24C[Si](C)(C)N5[Si](C[P]%11(C[Si](C)(N([Si](C2)(C)C)[Zr]2%12%13%14%1545%11[c]43[cH]2[cH]%12[cH]%13[cH]%14[cH]%154)C)c2ccccc2)(C)C)[cH]6[cH]7[cH]8[cH]9[cH]%101 |
| Title of publication | Phosphorus Phenyl-Group Activation by Reduced Zirconium and Niobium Complexes Stabilized by the [P2N2] Macrocycle |
| Authors of publication | Michael D. Fryzuk; Christopher M. Kozak; Parisa Mehrkhodavandi; Lara Morello; Brian O. Patrick; Steven J. Rettig |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 516 - 517 |
| a | 9.3696 ± 0.001 Å |
| b | 16.114 ± 0.002 Å |
| c | 19.9855 ± 0.0009 Å |
| α | 90° |
| β | 92.9201 ± 0.0009° |
| γ | 90° |
| Cell volume | 3013.5 ± 0.5 Å3 |
| Cell temperature | 180.2 K |
| Ambient diffraction temperature | 180.2 K |
| Number of distinct elements | 6 |
| 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 | 0.0801 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections | 2.685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.69 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114577.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114577.cif |
| 67908 | 2012-10-09 | cif/ Adding structures of 4114577 via cif-deposit CGI script. |
4114577.cif |
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Users of the data should acknowledge the original authors of the
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