Information card for entry 7058323

Structure parameters

• Common name: 4,5-Bis(dimethylamino)-1,8-bis(p-toluenesulfonamido)naphthalene, zwitterion
• Formula: C30 H35 N5 O4 S2
• Calculated formula: C30 H35 N5 O4 S2
• Title of publication: Positively and negatively charged NHN hydrogen bonds in one molecule: synergistic strengthening effect, superbasicity and acetonitrile capture
• Authors of publication: Vlasenko, Marina P.; Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Khoroshilova, Olesya V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7557
• a: 9.6465 ± 0.0018 Å
• b: 16.788 ± 0.003 Å
• c: 18.275 ± 0.004 Å
• α: 90°
• β: 91.406 ± 0.003°
• γ: 90°
• Cell volume: 2958.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No