Information card for entry 1544004

Structure parameters

• Formula: C50 H33 O5
• Calculated formula: C47 H26 O5
• SMILES: O=C1c2cccc3c2c2c4c5c3c(OC)cc(OC)c5c3cccc5c3c4c3c4c5cccc4c4c5c3c2c2c(c5c(cc4OC)OC)cccc12
• 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: 13.1702 ± 0.0008 Å
• b: 17.3964 ± 0.0012 Å
• c: 17.5084 ± 0.0011 Å
• α: 63.486 ± 0.005°
• β: 70.365 ± 0.004°
• γ: 81.999 ± 0.004°
• Cell volume: 3380.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1842
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No