Information card for entry 7228104

Structure parameters

• Formula: C36 H34 N2 O2
• Calculated formula: C36 H34 N2 O2
• SMILES: C1=C(C([O-])=CC(=O)C1=[NH+]CCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)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: 8.284 ± 0.009 Å
• b: 30.84 ± 0.03 Å
• c: 11.178 ± 0.013 Å
• α: 90°
• β: 98.85 ± 0.03°
• γ: 90°
• Cell volume: 2822 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2266
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No