Information card for entry 1515130

Structure parameters

• Formula: C40 H46 N2 O14 Ru2
• Calculated formula: C40 H46 N2 O14 Ru2
• SMILES: [Ru]123456(OC(=O)c7oc(c(OC)c7OC)C(=O)O[Ru]789%10%11(OC(=O)c%12oc(c(OC)c%12OC)C(=O)O1)([N]#CC)[c]1([cH]7[cH]8[c]9([cH]%10[cH]%111)C(C)C)C)([N]#CC)[c]1([cH]2[cH]4[c]5([cH]6[cH]31)C(C)C)C
• Title of publication: A solvent-responsive coordination cage
• Authors of publication: Kilbas, Benan; Mirtschin, Sebastian; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 701
• a: 23.769 ± 0.003 Å
• b: 15.938 ± 0.003 Å
• c: 13.3495 ± 0.0011 Å
• α: 90°
• β: 102.022 ± 0.009°
• γ: 90°
• Cell volume: 4946.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No