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Information card for entry 1530394
Preview
| Coordinates | 1530394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C273 H261 Cl14 N O4 |
|---|---|
| Calculated formula | C273 H261 Cl14 N O4 |
| SMILES | ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O.O.O.O.N#CC.c12c(c(c(c(c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(C3C(=C(C(c4ccc(c5c(c(c(c6ccc(c7c(c8ccccc8)c(c(c8ccc(C9C(=C(C(c%10ccc(c%11c(c(c(c%12ccc2cc%12)c(c%11c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc%10)C(=C9c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc8)c(c7c2ccccc2)c2ccccc2)c2ccccc2)cc6)c(c5c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc4)C(=C3c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C |
| Title of publication | π-extended [12]cycloparaphenylenes: from a hexaphenylbenzene cyclohexamer to its unexpected C2-symmetric congener |
| Authors of publication | Golling, Florian E.; Osella, Silvio; Quernheim, Martin; Wagner, Manfred; Beljonne, David; Müllen, Klaus |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 7072 |
| a | 16.1937 ± 0.0015 Å |
| b | 43.708 ± 0.004 Å |
| c | 33.799 ± 0.003 Å |
| α | 90° |
| β | 92.7924 ± 0.0013° |
| γ | 90° |
| Cell volume | 23894 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.2912 |
| Residual factor for significantly intense reflections | 0.1421 |
| Weighted residual factors for significantly intense reflections | 0.3422 |
| Weighted residual factors for all reflections included in the refinement | 0.3803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.675 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170956 (current) | 2015-12-09 | cif/ Updating files of 1530394, 1530395 Original log message: Adding full bibliography for 1530394--1530395.cif. |
1530394.cif |
| 155482 | 2015-09-09 | cif/ Adding structures of 1530394, 1530395 via cif-deposit CGI script. |
1530394.cif |
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Users of the data should acknowledge the original authors of the
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