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Information card for entry 7119052
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| Coordinates | 7119052.cif |
|---|
| Formula | C124 H90 F40 N12 |
|---|---|
| Calculated formula | C124 H90 F40 N12 |
| Title of publication | Multifaceted [36]octaphyrin(1.1.1.1.1.1.1.1): deprotonation-induced switching among nonaromatic, Mobius aromatic, and Huckel antiaromatic species |
| Authors of publication | Won-Young Cha; Takanori Soya; Takayuki Tanaka; Hirotaka Mori; Yongseok Hong; Sangsu Lee; Kyu Hyung Park; Atsuhiro Osuka; Dongho Kim |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6076 |
| a | 16.634 ± 0.002 Å |
| b | 18.391 ± 0.003 Å |
| c | 18.849 ± 0.003 Å |
| α | 88.309 ± 0.013° |
| β | 76.986 ± 0.006° |
| γ | 82.645 ± 0.011° |
| Cell volume | 5571.9 ± 1.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183991 (current) | 2016-06-27 | cif/ Adding structures of 7119052 via cif-deposit CGI script. |
7119052.cif |
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Users of the data should acknowledge the original authors of the
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