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Information card for entry 4501457
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4501457.cif |
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Original paper (by DOI) | HTML |
Formula | C35 H46 Hf N4 O S |
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Calculated formula | C35 H46 Hf N4 O S |
SMILES | [Hf]12(Oc3ccccc3c3[n]1c(sc3)C(N2c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C)(N(C)C)N(C)C |
Title of publication | High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene |
Authors of publication | Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu |
Journal of publication | ACS Catalysis |
Year of publication | 2011 |
Journal volume | 1 |
Journal issue | 8 |
Pages of publication | 887 |
a | 14.4153 ± 0.0019 Å |
b | 14.2346 ± 0.0019 Å |
c | 16.653 ± 0.002 Å |
α | 90° |
β | 98.959 ± 0.003° |
γ | 90° |
Cell volume | 3375.4 ± 0.8 Å3 |
Cell temperature | 243 ± 2 K |
Ambient diffraction temperature | 243 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0464 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0731 |
Weighted residual factors for all reflections included in the refinement | 0.0782 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 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/4501457.html
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Users of the data should acknowledge the original authors of the
structural data.