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Information card for entry 1544001
Preview
| Coordinates | 1544001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H70 O |
|---|---|
| Calculated formula | C88 H70 O |
| SMILES | C1(C)(C)c2cc3c4c5c2C(=C1C=O)c1c2c6c7c(c8c9c(c%10c(cc(c%11c3cc(cc%11)C(C)(C)C)c4c%10c8c56)c3ccc(cc3)C(C)(C)C)cccc9)c3c(cccc3)c3c7c4c(cc3c3ccc(cc3)C(C)(C)C)c3c(c(c24)cc1)cc(cc3)C(C)(C)C |
| 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 | 15.505 ± 0.0005 Å |
| b | 34.4906 ± 0.001 Å |
| c | 17.2521 ± 0.0005 Å |
| α | 90° |
| β | 112.99 ± 0.0017° |
| γ | 90° |
| Cell volume | 8493.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1182 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.2088 |
| Weighted residual factors for all reflections included in the refinement | 0.2232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544001.cif |
| 196346 | 2017-05-06 | cif/ Updating files of 1544001, 1544002, 1544003, 1544004 Original log message: Adding full bibliography for 1544001--1544004.cif. |
1544001.cif |
| 191513 | 2017-02-04 | cif/ Updating files of 1544001, 1544002, 1544003, 1544004 Original log message: Adding full bibliography for 1544001--1544004.cif. |
1544001.cif |
| 186098 | 2016-09-01 | cif/ Adding structures of 1544001, 1544002, 1544003, 1544004 via cif-deposit CGI script. |
1544001.cif |
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Users of the data should acknowledge the original authors of the
structural data.