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Information card for entry 1515263
Preview
| Coordinates | 1515263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C110 H110 Cl9 N7 S24 |
|---|---|
| Calculated formula | C108 H106 Cl5 N7 S24 |
| SMILES | [Cl-].ClCCl.ClCCl.S1c2c3[nH]c(c2SC1=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C(C)(C)c1[nH]c(c2SC(Sc12)=C1Sc2c(S1)cccc2)C3(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Synthesis and recognition properties of higher order tetrathiafulvalene (TTF) calix[n]pyrroles (n = 4‒6) |
| Authors of publication | Park, Jung Su; Bejger, Christopher; Larsen, Karina R.; Nielsen, Kent A.; Jana, Atanu; Lynch, Vincent M.; Jeppesen, Jan O.; Kim, Dongho; Sessler, Jonathan L. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | 2685 |
| a | 31.769 ± 0.002 Å |
| b | 20.0818 ± 0.0012 Å |
| c | 24.852 ± 0.002 Å |
| α | 90° |
| β | 129.585 ± 0.003° |
| γ | 90° |
| Cell volume | 12219.2 ± 1.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2891 |
| Residual factor for significantly intense reflections | 0.1086 |
| Weighted residual factors for significantly intense reflections | 0.2212 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515263.cif |
| 110919 | 2014-04-20 | cif/ Adding structures of 1515263, 1515264, 1515265 via cif-deposit CGI script. |
1515263.cif |
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Users of the data should acknowledge the original authors of the
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