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Information card for entry 7055341
Preview
Coordinates | 7055341.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H76 N6 O8 S2 |
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Calculated formula | C48 H76 N6 O8 S2 |
SMILES | S1c2c3cc(cc2CN(CCN(CCN(Cc2c(c(cc(c2)C(C)(C)C)CN(CCN(CCN(C3)C(=O)COC)C)C(=O)COC)SCC1)C(=O)COC)C)C(=O)COC)C(C)(C)C |
Title of publication | Synthesis and structural chemistry of bicyclic hexaaza-dithia macrocycles containing pendant donor groups |
Authors of publication | Gressenbuch, Mathias; Lehmann, Ulrike; Kersting, Berthold |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 7 |
Pages of publication | 5731 |
a | 18.934 ± 0.003 Å |
b | 10.294 ± 0.003 Å |
c | 31.857 ± 0.005 Å |
α | 90° |
β | 105.36 ± 0.02° |
γ | 90° |
Cell volume | 5987 ± 2 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0566 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1387 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.792 |
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/7055341.html
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Users of the data should acknowledge the original authors of the
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