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Information card for entry 4026499
Preview
Coordinates | 4026499.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H32 N2 O4 Se |
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Calculated formula | C30 H32 N2 O4 Se |
SMILES | C1=C2C=c3[n]c(C=c4[se]c(=Cc5[nH]c(C=C1C(=O)C(C2=O)(C)O)c(CC)c5C)cc4)c(C)c3CC.CO |
Title of publication | Synthesis of a Series of Aromatic Benziporphyrins and Heteroanalogues via Tripyrrane-Like Intermediates Derived from Resorcinol and 2-Methylresorcinol |
Authors of publication | Timothy D. Lash; Kae Miyake; Linlin Xu; Gregory M. Ferrence |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 6295 - 6308 |
a | 9.3698 ± 0.0009 Å |
b | 12.8502 ± 0.0012 Å |
c | 21.309 ± 0.002 Å |
α | 90° |
β | 94.857 ± 0.002° |
γ | 90° |
Cell volume | 2556.5 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0307 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0757 |
Weighted residual factors for all reflections included in the refinement | 0.0782 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation probe | x-ray |
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/4026499.html
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