Information card for entry 7228108

Structure parameters

• Formula: C26 H30 N2 O6
• Calculated formula: C26 H30 N2 O6
• SMILES: C1=C(C([O-])=CC(=O)C1=[NH+]CCc1cc(c(cc1)OC)OC)NCCc1cc(c(cc1)OC)OC
• 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: 12.523 ± 0.0004 Å
• b: 9.9321 ± 0.0003 Å
• c: 20.2298 ± 0.0007 Å
• α: 90°
• β: 111.348 ± 0.002°
• γ: 90°
• Cell volume: 2343.53 ± 0.13 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: 0.074
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No