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Information card for entry 1544003
Preview
| Coordinates | 1544003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H22 Cl2 O5 |
|---|---|
| Calculated formula | C45 H24 O5 |
| SMILES | O=C1c2c(c3c(c4c5c(c6C(=O)C=C(c7c8c9c(c%10c(c3c9c4c67)cccc%10)C(=O)C=C8OC)OC)cccc5)c3c1cccc3)cccc2 |
| Title of publication | Versatile synthesis and enlargement of functionalized distorted heptagon-containing nanographenes. |
| Authors of publication | Márquez, Irene R; Fuentes, Noelia; Cruz, Carlos M.; Puente-Muñoz, Virginia; Sotorrios, Lia; Marcos, M. Luisa; Choquesillo-Lazarte, Duane; Biel, Blanca; Crovetto, Luis; Gómez-Bengoa, Enrique; González, M Teresa; Martin, Ruben; Cuerva, Juan M.; Campaña, Araceli G |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1068 - 1074 |
| a | 11.664 ± 0.002 Å |
| b | 12.471 ± 0.002 Å |
| c | 13.809 ± 0.003 Å |
| α | 116.004 ± 0.015° |
| β | 114.439 ± 0.013° |
| γ | 91.219 ± 0.014° |
| Cell volume | 1592.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.1575 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196346 (current) | 2017-05-06 | cif/ Updating files of 1544001, 1544002, 1544003, 1544004 Original log message: Adding full bibliography for 1544001--1544004.cif. |
1544003.cif |
| 191513 | 2017-02-04 | cif/ Updating files of 1544001, 1544002, 1544003, 1544004 Original log message: Adding full bibliography for 1544001--1544004.cif. |
1544003.cif |
| 186098 | 2016-09-01 | cif/ Adding structures of 1544001, 1544002, 1544003, 1544004 via cif-deposit CGI script. |
1544003.cif |
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Users of the data should acknowledge the original authors of the
structural data.