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Information card for entry 1558450
Preview
Coordinates | 1558450.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C408 H400 N48 O64 Pd8 |
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Calculated formula | C408 H400 N48 O64 Pd8 |
SMILES | [Pd]12([n]3c(c4c(C)n3[Pd]3([n]5c(c(c(C)n15)N1C(=O)c5cc(c6c7c5c(C1=O)cc(c7c1c(cc5c7c(cc(c6c17)Oc1ccc(cc1)C(C)(C)C)C(=O)N(C5=O)c1c(C)[n]5[Pd]6([n]7ccccc7c7cccc[n]67)n6c(c(c(C)[n]6[Pd]6([n]7ccccc7c7cccc[n]67)n5c1C)N1C(=O)c5cc(c6c7c(cc8C(=O)N(c9c(C)[n]%10[Pd]%11(n%12c(c(c(C)[n]%12[Pd]%12(n%10c9C)[n]9ccccc9c9cccc[n]%129)N9C(=O)c%10cc(c%12c%13c%10c(C9=O)cc(c%13c9c(cc%10c%13c(cc(c%12c9%13)Oc9ccc(cc9)C(C)(C)C)C(=O)N(C%10=O)c9c(C)[n]%10[Pd]%12(n%13c(c(c(C)[n]%13[Pd]%13([n]%14ccccc%14c%14cccc[n]%13%14)n%10c9C)N9C(=O)c%10c%13c(cc(c%14c%15c(cc%16C(=O)N4C(=O)c4c%16c%15c(c(c%13%14)c(c%10)Oc%10ccc(cc%10)C(C)(C)C)c(c4)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)C9=O)C)[n]4ccccc4c4cccc[n]%124)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)C)[n]4ccccc4c4cccc[n]%114)C(=O)c4cc(c(c7c84)c4c(cc(c5c64)C1=O)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)C)[n]1c(c4cccc[n]34)cccc1)C)[n]1c(c3cccc[n]23)cccc1.C1CCCO1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O1CCCC1.C1OCCC1.C1CCCO1.N(=O)(=O)[O-].C1CCCO1.C1CCCO1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].C1CCCO1.C1CCCO1.N(=O)(=O)[O-] |
Title of publication | Designing Highly Stable Coordination-Driven Metallacycle for Imaging-Guided Photodynamic Cancer Theranostics |
Authors of publication | He, Lizhen; Cai, Li-Xuan; Li, Meng-Hua; Zhang, Guanglu; Zhou, Lipeng; Chen, Tianfeng; Lin, Mei-Jin; Sun, Qing-Fu |
Journal of publication | Chemical Science |
Year of publication | 2020 |
a | 22.2838 ± 0.0007 Å |
b | 27.0021 ± 0.0009 Å |
c | 29.9657 ± 0.0006 Å |
α | 87.829 ± 0.002° |
β | 86.244 ± 0.002° |
γ | 70.024 ± 0.003° |
Cell volume | 16907.1 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1726 |
Residual factor for significantly intense reflections | 0.1135 |
Weighted residual factors for significantly intense reflections | 0.2907 |
Weighted residual factors for all reflections included in the refinement | 0.3556 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1558450.html
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Users of the data should acknowledge the original authors of the
structural data.