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Information card for entry 7052455
Preview
Coordinates | 7052455.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H78 Cl18 I2 N2 Na2 O14 |
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Calculated formula | C64 H78 Cl18 I2 N2 Na2 O14 |
SMILES | [Na]123(I)[O]=C4c5c(C(=O)N4CCCCCC)cc4C(N(C(=O)c4c5)CCCCCC)=[O][Na]45(I)[O]6CCOc7cccc8c(cccc78)OCC[O]3CC[O]2CC[O]1CCOc1cccc2c1cccc2OCC[O]5CC[O]4CC6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | Cation-reinforced donor-acceptor pseudorotaxanes |
Authors of publication | Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2005 |
Journal volume | 29 |
Journal issue | 1 |
Pages of publication | 80 |
a | 10.8071 ± 0.0002 Å |
b | 11.2503 ± 0.0002 Å |
c | 18.3062 ± 0.0003 Å |
α | 78.4706 ± 0.0008° |
β | 81.8524 ± 0.0007° |
γ | 86.3758 ± 0.0012° |
Cell volume | 2157.41 ± 0.07 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0421 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for all reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.0444 |
Weighted residual factors for all reflections included in the refinement | 0.0444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0757 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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