Information card for entry 4117946

Structure parameters

• Formula: C14 H22 N2 O2 S2
• Calculated formula: C14 H22 N2 O2 S2
• SMILES: C1=C(C([O-])=CC(=O)C1=[NH+]CCCSC)NCCCSC
• Title of publication: Altering the Static Dipole on Surfaces through Chemistry: Molecular Films of Zwitterionic Quinonoids
• Authors of publication: Lucie Routaboul; Pierre Braunstein; Jie Xiao; Zhengzheng Zhang; Peter A. Dowben; Guillaume Dalmas; Victor Da Costa; Olivier Félix; Gero Decher; Luis G. Rosa; Bernard Doudin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8494 - 8506
• a: 5.3008 ± 0.0004 Å
• b: 9.8123 ± 0.0007 Å
• c: 15.3621 ± 0.0009 Å
• α: 104.132 ± 0.004°
• β: 91.046 ± 0.003°
• γ: 94.447 ± 0.004°
• Cell volume: 771.94 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No