Information card for entry 7055350

Structure parameters

• Formula: C18 H26 N2 O2
• Calculated formula: C18 H26 N2 O2
• SMILES: C1=C(C([O-])=CC(=O)C1=[NH+]C1CCCCC1)NC1CCCCC1
• Title of publication: Influence of steric hindrance on the molecular packing and the anchoring of quinonoid zwitterions on gold surfaces
• Authors of publication: Yuan, Minghui; Tanabe, Iori; Bernard-Schaaf, Jean-Marie; Shi, Qin-Yin; Schlegel, Vicki; Schurhammer, Rachel; Dowben, Peter A.; Doudin, Bernard; Routaboul, Lucie; Braunstein, Pierre
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5782
• a: 11.7927 ± 0.0002 Å
• b: 11.7927 ± 0.0002 Å
• c: 25.0037 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3477.21 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No