Information card for entry 1544003

Structure parameters

• 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 ų
• 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