Information card for entry 7228100

Structure parameters

• Formula: C20 H20 N4 O2
• Calculated formula: C20 H20 N4 O2
• SMILES: C1=C(C(=O)C=C([O-])C1=[NH+]Cc1ccc(cc1)N)NCc1ccc(cc1)N
• 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: 9.4739 ± 0.0008 Å
• b: 10.4564 ± 0.001 Å
• c: 10.8136 ± 0.0016 Å
• α: 109.389 ± 0.003°
• β: 110.956 ± 0.002°
• γ: 104.273 ± 0.002°
• Cell volume: 858.68 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No