Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4114577.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.