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Information card for entry 1506251
Preview
Coordinates | 1506251.cif |
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Original paper (by DOI) | HTML |
Formula | C39 H46 Cl4 N4 Pd |
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Calculated formula | C39 H46 Cl4 N4 Pd |
SMILES | [Pd]12(Cl)[n]3c4=CC=Cc5[nH]c(c(c5CC)CC)C=CC=c5[n]2c(C=c2n1c(=Cc3c(c4C)CC)c(c2CC)CC)c(c5C)CC.ClC(Cl)Cl |
Title of publication | [22]Porphyrin-(3.1.1.3), a new vinylogous expanded porphyrin system. |
Authors of publication | Xu, Linlin; Ferrence, Gregory M.; Lash, Timothy D. |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 22 |
Pages of publication | 5113 - 5116 |
a | 10.2921 ± 0.0017 Å |
b | 11.3599 ± 0.0019 Å |
c | 17.186 ± 0.003 Å |
α | 74.811 ± 0.002° |
β | 77.22 ± 0.002° |
γ | 76.606 ± 0.002° |
Cell volume | 1858.6 ± 0.5 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0725 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for significantly intense reflections | 0.1579 |
Weighted residual factors for all reflections included in the refinement | 0.1708 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1506251.html
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