Information card for entry 4516817

Structure parameters

• Formula: C24.75 H29 Cl2 N2 O2.75 S2
• Calculated formula: C24.75 H29 Cl2 N2 O2.75 S2
• Title of publication: Single-Molecule Conductance of Viologen-Cucurbit[8]uril Host-Guest Complexes.
• Authors of publication: Zhang, Wei; Gan, Shiyu; Vezzoli, Andrea; Davidson, Ross J.; Milan, David C.; Luzyanin, Konstantin V.; Higgins, Simon J.; Nichols, Richard J.; Beeby, Andrew; Low, Paul J.; Li, Buyi; Niu, Li
• Journal of publication: ACS nano
• Year of publication: 2016
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 5212 - 5220
• a: 7.7704 ± 0.0005 Å
• b: 16.1957 ± 0.001 Å
• c: 10.2976 ± 0.0006 Å
• α: 90°
• β: 90.612 ± 0.002°
• γ: 90°
• Cell volume: 1295.85 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 6
• Hermann-Mauguin space group symbol: P 1 m 1
• Hall space group symbol: P -2y
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No