Information card for entry 1549068

Structure parameters

• Formula: C140.5 H113.5 Cl5.5 O1.5
• Calculated formula: C119 H94 Cl2 O
• SMILES: C1(=O)c2c3c4c5c6c7c(c8c5c1ccc8)cc(cc7c1c5c6c6c4c4c(c3ccc2)cc(cc4c2c6c3c(cc2)c2c4c(c53)c3c1c1c5c6c3c3c4c(cc2C(C)(C)C)c2c4c3c3c6c6c(c5cc(c1)C(C)(C)C)cc(cc6c1c3c(c4cc(c2)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(ccccc1)Cl.Clc1ccccc1
• Title of publication: Enantiopure distorted ribbon-shaped nanographene combining two-photon absorption-based upconversion and circularly polarized luminescence.
• Authors of publication: Cruz, Carlos M.; Márquez, Irene R; Mariz, Inês F A; Blanco, Victor; Sánchez-Sánchez, Carlos; Sobrado, Jesús M; Martín-Gago, José A; Cuerva, Juan M.; Maçôas, Ermelinda; Campaña, Araceli G
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3917 - 3924
• a: 15.3025 ± 0.0006 Å
• b: 16.0955 ± 0.0006 Å
• c: 22.2445 ± 0.0009 Å
• α: 94.998 ± 0.002°
• β: 108.991 ± 0.002°
• γ: 92.221 ± 0.002°
• Cell volume: 5147.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1171
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No