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Information card for entry 4113275
Preview
Coordinates | 4113275.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C76 H62 N4 O6 S24 |
---|---|
Calculated formula | C72 N6 O4 S24 |
SMILES | S1C(=C2SC(=C(S2)SCCC)SCCC)Sc2c1c1C(c3c4SC(=C5SC(=C(S5)SCCC)SCCC)Sc4c(C(c4c5c(SC(=C6SC(=C(S6)SCCC)SCCC)S5)c(C(c5c6SC(=C7SC(=C(S7)SCCC)SCCC)Sc6c(C(c2[nH]1)(C)C)[nH]5)(C)C)[nH]4)(C)C)[nH]3)(C)C.C(=O)N(C)C.O.C(=O)N(C)C.O |
Title of publication | Tetra-TTF Calix[4]pyrrole: A Rationally Designed Receptor for Electron-Deficient Neutral Guests |
Authors of publication | Kent A. Nielsen; Won-Seob Cho; Jan O. Jeppesen; Vincent M. Lynch; Jan Becher; Jonathan L. Sessler |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 16296 - 16297 |
a | 9.341 ± 0.0009 Å |
b | 12.89 ± 0.0012 Å |
c | 21.742 ± 0.004 Å |
α | 77.351 ± 0.002° |
β | 89.665 ± 0.003° |
γ | 69.52 ± 0.008° |
Cell volume | 2385.7 ± 0.6 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 | 0.2378 |
Residual factor for significantly intense reflections | 0.1834 |
Weighted residual factors for significantly intense reflections | 0.3356 |
Weighted residual factors for all reflections included in the refinement | 0.3447 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.275 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4113275.html
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Users of the data should acknowledge the original authors of the
structural data.