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Information card for entry 4083571
Preview
Coordinates | 4083571.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H48 Br Cl4 N3 O Pd |
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Calculated formula | C52 H46 Br Cl4 N3 Pd |
SMILES | [Pd]123(Br)[N](=C(Nc4ccccc4C)Nc4ccccc4C)c4c(cccc4C)[C]1(c1ccccc1)=[C]2(c1ccccc1)C(c1ccccc1)=C3c1ccccc1.ClCCl.ClCCl |
Title of publication | Mono- and Dialkyne Insertion Reactions of CyclopalladatedN,N′,N″-Triarylguanidines [κ2(C,N)Pd(μ-Br)]2andcis-/trans-[κ2(C,N)Pd(Lewis Base)Br]. Scaffolds for Enlarged, Rearranged, and Zwitterionic Palladacycles through Ring Contraction cum Amine‒Imine Tautomerization |
Authors of publication | Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 12 |
Pages of publication | 3182 |
a | 17.3526 ± 0.0006 Å |
b | 26.4565 ± 0.0009 Å |
c | 10.063 ± 0.0004 Å |
α | 90° |
β | 96.725 ± 0.002° |
γ | 90° |
Cell volume | 4588 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
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 | 0.064 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1553 |
Weighted residual factors for all reflections included in the refinement | 0.1624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4083571.html
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Users of the data should acknowledge the original authors of the
structural data.