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Information card for entry 1549068
Preview
| Coordinates | 1549068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C140.5 H113.5 Cl5.5 O1.5 |
|---|---|
| Calculated formula | C119 H94 Cl2 O |
| SMILES | C1(=O)c2c3c4c5c6c7c(c8c5c1ccc8)cc(cc7c1c5c6c6c4c4c(c3ccc2)cc(cc4c2c6c3c(cc2)c2c4c(c53)c3c1c1c5c6c3c3c4c(cc2C(C)(C)C)c2c4c3c3c6c6c(c5cc(c1)C(C)(C)C)cc(cc6c1c3c(c4cc(c2)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(ccccc1)Cl.Clc1ccccc1 |
| Title of publication | Enantiopure distorted ribbon-shaped nanographene combining two-photon absorption-based upconversion and circularly polarized luminescence. |
| Authors of publication | Cruz, Carlos M.; Márquez, Irene R; Mariz, Inês F A; Blanco, Victor; Sánchez-Sánchez, Carlos; Sobrado, Jesús M; Martín-Gago, José A; Cuerva, Juan M.; Maçôas, Ermelinda; Campaña, Araceli G |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 16 |
| Pages of publication | 3917 - 3924 |
| a | 15.3025 ± 0.0006 Å |
| b | 16.0955 ± 0.0006 Å |
| c | 22.2445 ± 0.0009 Å |
| α | 94.998 ± 0.002° |
| β | 108.991 ± 0.002° |
| γ | 92.221 ± 0.002° |
| Cell volume | 5147.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1171 |
| Residual factor for significantly intense reflections | 0.0996 |
| Weighted residual factors for significantly intense reflections | 0.2829 |
| Weighted residual factors for all reflections included in the refinement | 0.3003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228750 (current) | 2019-11-17 | cif/ Updating files of 1549068, 1549069 Original log message: Adding full bibliography for 1549068--1549069.cif. |
1549068.cif |
| 206952 | 2018-03-15 | cif/ Adding structures of 1549068, 1549069 via cif-deposit CGI script. |
1549068.cif |
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