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Information card for entry 4029770
Preview
Coordinates | 4029770.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H39 Cl N8 O6 |
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Calculated formula | C29 H39 Cl N8 O6 |
SMILES | O=C1N(C(=O)C2=Nc3c(N(C2=N1)CCN1C(=O)[C@]2(C[C@@](C1=O)(CC(C2)(C)C(=O)NC(=[NH2+])N)C)C)cc(c(c3)C)C)C.OC.[Cl-] |
Title of publication | Synthesis of rigidified flavin-guanidinium ion conjugates and investigation of their photocatalytic properties. |
Authors of publication | Schmaderer, Harald; Bhuyan, Mouchumi; König, Burkhard |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2009 |
Journal volume | 5 |
Pages of publication | 26 |
a | 12.4965 ± 0.0002 Å |
b | 13.0048 ± 0.0002 Å |
c | 18.7848 ± 0.0003 Å |
α | 90° |
β | 106.648 ± 0.0017° |
γ | 90° |
Cell volume | 2924.84 ± 0.08 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 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 | 0.0733 |
Residual factor for significantly intense reflections | 0.0586 |
Weighted residual factors for significantly intense reflections | 0.1651 |
Weighted residual factors for all reflections included in the refinement | 0.1742 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
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/4029770.html
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