Information card for entry 7106939

Structure parameters

• Common name: 4,6-di(octadecylamino)-m-quinone
• Formula: C43 H81 Cl3 N2 O3
• Calculated formula: C43 H81 Cl3 N2 O3
• SMILES: O=C1C(=[NH+]CCCCCCCCCCCCCCCCCC)C=C(NCCCCCCCCCCCCCCCCCC)C([O-])=C1.O.C(Cl)(Cl)Cl
• Title of publication: Charge-assisted hydrogen bond-directed self-assembly of 4,6-di(octadecylamino)-m-quinone at the liquid‒solid interface
• Authors of publication: Yu Fang; Phuong Nguyen; Oleksandr Ivasenko; Maria Paola Aviles; Eskedar Kebede; Mohammad S. Askari; Xavier Ottenwaelder; Ulrich Ziener; Olivier Siri; Louis A. Cuccia
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11255
• a: 9.5379 ± 0.0001 Å
• b: 15.4567 ± 0.0002 Å
• c: 31.277 ± 0.0004 Å
• α: 80.414 ± 0.001°
• β: 89.342 ± 0.001°
• γ: 87.051 ± 0.001°
• Cell volume: 4540.57 ± 0.1 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No