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Information card for entry 4084522
Preview
Coordinates | 4084522.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H33 Cl Fe N P Pd |
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Calculated formula | C38 H33 Cl Fe N P Pd |
SMILES | c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)C[N]1=C/C=C/c1ccccc1)Cl |
Title of publication | Palladacycle from Cyclometalation of the Unsubstituted Cyclopentadienyl Ring in Ferrocene: Synthesis, Characterization, Theoretical Studies, and Application to Suzuki‒Miyaura Reaction |
Authors of publication | Qian, Hengyu; Yin, Zhigang; Zhang, Tongyan; Yan, Shihai; Wang, Quanling; Zhang, Chunxia |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 21 |
Pages of publication | 6241 |
a | 11.4321 ± 0.0017 Å |
b | 13.9477 ± 0.0012 Å |
c | 21.4655 ± 0.0014 Å |
α | 92.046 ± 0.002° |
β | 90.007 ± 0.003° |
γ | 110.708 ± 0.002° |
Cell volume | 3199.2 ± 0.6 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.073 |
Residual factor for significantly intense reflections | 0.0581 |
Weighted residual factors for significantly intense reflections | 0.14 |
Weighted residual factors for all reflections included in the refinement | 0.1436 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
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/4084522.html
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