Information card for entry 4131284

Structure parameters

• Formula: C54 H56 Br Cl2 N5 Ni O2
• Calculated formula: C53 H54 Br N5 Ni O2
• SMILES: [Ni]123Oc4c(cc(cc4C=[N]2c2c([N]1=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)ccc(c2)C#Cc1nc(ccc1)c1nc(ccc1)c1nc(Br)ccc1)C(C)(C)C)C(C)(C)C
• 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: 41.7129 ± 0.0008 Å
• b: 7.0905 ± 0.0001 Å
• c: 17.3156 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5121.35 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No