Information card for entry 1544001

Structure parameters

• 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 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: 0.1182
• 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