Information card for entry 4131283

Structure parameters

• Formula: C95.25 H104.25 B0 Cl8.75 N8 Ni2 O4 Zn
• Calculated formula: C95.25 H100.5 Cl8.75 N8 Ni2.1 O4.1 Zn
• Title of publication: Six States Switching of Redox-Active Molecular Tweezers by Three Orthogonal Stimuli.
• Authors of publication: Doistau, Benjamin; Benda, Lorien; Cantin, Jean-Louis; Chamoreau, Lise-Marie; Ruiz, Eliseo; Marvaud, Valérie; Hasenknopf, Bernold; Vives, Guillaume
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 27
• Pages of publication: 9213 - 9220
• a: 35.3839 ± 0.0004 Å
• b: 11.1376 ± 0.0002 Å
• c: 51.7427 ± 0.0009 Å
• α: 90°
• β: 95.806 ± 0.001°
• γ: 90°
• Cell volume: 20286.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2576
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.66825 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No