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Information card for entry 4028656
Preview
Coordinates | 4028656.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H40 Cl3 N5 O4 Zn |
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Calculated formula | C53 H40 Cl3 N5 O4 Zn |
SMILES | [Zn]123([n]4c5ccc4=C(c4ccccc4)c4n1c(cc4)C=c1[n]3c(cc1)C(=c1n2c(=C5c2c3c(ccc2O)cccc3)cc1)c1ccc(O)cc1)[NH2][C@H](C(=O)OC)Cc1ccccc1.ClC(Cl)Cl |
Title of publication | Stereochemistry and Solid-State Structure of an Intrinsically Chiral Meso-Patterned Porphyrin: Case Study by NMR and Single-Crystal X-ray Diffraction Analysis |
Authors of publication | Liguo Yang; Yang Zhou; Mengliang Zhu; Luyang Zhao; Liye Wei; Yongzhong Bian |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9949 - 9955 |
a | 18.721 ± 0.003 Å |
b | 13.4029 ± 0.0011 Å |
c | 20.59 ± 0.003 Å |
α | 90° |
β | 115.365 ± 0.017° |
γ | 90° |
Cell volume | 4668.3 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1872 |
Residual factor for significantly intense reflections | 0.0866 |
Weighted residual factors for significantly intense reflections | 0.136 |
Weighted residual factors for all reflections included in the refinement | 0.1661 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
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/4028656.html
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