Information card for entry 7228101

Structure parameters

• Formula: C22 H22 N2 O2
• Calculated formula: C22 H22 N2 O2
• SMILES: C1(=CC(C([O-])=CC1=O)=[NH+][C@H](C)c1ccccc1)N[C@H](C)c1ccccc1
• Title of publication: Changes in molecular film metallicity with minor modifications of the constitutive quinonoid zwitterions
• Authors of publication: Routaboul, Lucie; Tanabe, Iori; Santana, Juan Colon; Yuan, Minghui; Ghisolfi, Alessio; Garcia, William Serrano; Dowben, Peter A.; Doudin, Bernard; Braunstein, Pierre
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 35
• Pages of publication: 21906
• a: 12.666 ± 0.002 Å
• b: 13.2 ± 0.003 Å
• c: 13.728 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2113
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No