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Information card for entry 7107594
Preview
Coordinates | 7107594.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bisporphyrin |
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Formula | C94.5 H63 Cl3 N8 O |
Calculated formula | C93 H60 N8 O |
SMILES | N1=C2C3C(C1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cccc4cccc(c24)C3=O)cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c2=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc(cc4)C(=c([nH]2)c1)c1ccccc1)c1ccccc1)c1ccccc1)cc3)c1ccccc1 |
Title of publication | Facile one-pot synthesis of unprecedented B,B'-linked porphyrin-chlorin heterodimers |
Authors of publication | Xiaoxu Kai; Jiaxun Jiang; Chuanjiang Hu |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 4302 |
a | 13.992 ± 0.003 Å |
b | 14.142 ± 0.003 Å |
c | 38.237 ± 0.008 Å |
α | 90.46 ± 0.03° |
β | 95.22 ± 0.03° |
γ | 96.13 ± 0.03° |
Cell volume | 7490 ± 3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 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 | 0.1331 |
Residual factor for significantly intense reflections | 0.0875 |
Weighted residual factors for significantly intense reflections | 0.2013 |
Weighted residual factors for all reflections included in the refinement | 0.2267 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
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/7107594.html
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Users of the data should acknowledge the original authors of the
structural data.