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Information card for entry 1506251
Preview
Coordinates | 1506251.cif |
---|---|
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 |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506251.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506251.cif |
48124 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506251 via cif-deposit CGI script. |
1506251.cif |
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Users of the data should acknowledge the original authors of the
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