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Information card for entry 4032765
Preview
Coordinates | 4032765.cif |
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Original paper (by DOI) | HTML |
Chemical name | (8,12,13,17-tetraethyl-2,3-di(methoxycarbonyl)-7,18,21-trimethyl- 21-carbaporphyrinato)palladium(II) |
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Formula | C36 H39 N3 O4 Pd |
Calculated formula | C36 H39 N3 O4 Pd |
SMILES | CC12[Pd]34n5c6=Cc7[n]3c(=CC2=C(C(=C1C=c1[n]4c(C=c5c(c6CC)CC)c(CC)c1C)C(=O)OC)C(=O)OC)c(C)c7CC |
Title of publication | Synthesis and Properties of Carbaporphyrin and Carbachlorin Dimethyl Esters Derived from Cyclopentanedialdehydes. |
Authors of publication | Sahota, Navneet; Ferrence, Gregory M.; Lash, Timothy D. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 18 |
Pages of publication | 9715 - 9730 |
a | 9.289 ± 0.0011 Å |
b | 11.9696 ± 0.0013 Å |
c | 14.6981 ± 0.0014 Å |
α | 98.622 ± 0.004° |
β | 98.649 ± 0.005° |
γ | 98.902 ± 0.007° |
Cell volume | 1570.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0497 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0603 |
Weighted residual factors for all reflections included in the refinement | 0.0651 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/4032765.html
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Users of the data should acknowledge the original authors of the
structural data.