Information card for entry 1544002

Structure parameters

• Formula: C47 H28 O5
• Calculated formula: C47 H28 O5
• SMILES: O=C1c2c3c4c5c6c1cccc6c1c(OC)cc(OC)c6c1c5c(c1c4c4c(c3ccc2)c(OC)cc(OC)c4c2c1cccc2)c1c6cccc1
• 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: 7.5395 ± 0.0005 Å
• b: 34.5192 ± 0.0018 Å
• c: 11.7823 ± 0.0006 Å
• α: 90°
• β: 100.084 ± 0.003°
• γ: 90°
• Cell volume: 3019.1 ± 0.3 ų
• 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: 0.1218
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No