Information card for entry 1556612

Structure parameters

• Formula: C116 H112 F12 N4 O24 Ru4 S4
• Calculated formula: C116 H112 F12 N4 O24 Ru4 S4
• SMILES: C12C3=[O][Ru]45678([c]9([cH]8[cH]7[c]6([cH]5[cH]49)C)C(C)C)([n]4cccc(c4)C#Cc4c5ccccc5c(c5ccccc45)C#Cc4ccc[n](c4)[Ru]456789([c]%10([cH]4[cH]5[c]6([cH]7[cH]8%10)C)C(C)C)[O]=C4C(O9)=[O][Ru]56789([c]%10([cH]9[cH]8[c]7([cH]6[cH]5%10)C)C(C)C)([n]5cccc(C#Cc6c7c(c(C#Cc8ccc[n](c8)[Ru]89%10%11%12([c]%13([cH]8[cH]9[c]%10([cH]%11[cH]%12%13)C)C(C)C)([O]=2)O3)c2c6cccc2)cccc7)c5)O4)O1.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Arene Ruthenium Metalla-Assemblies with Anthracene Moieties for PDT Application
• Authors of publication: Gaschard, M.; Nehzat, F.; Cheminel, T.; Therrien, B.
• Journal of publication: Inorganics
• Year of publication: 2018
• Journal volume: 6
• Pages of publication: 97
• a: 16.0557 ± 0.0011 Å
• b: 20.7694 ± 0.0015 Å
• c: 21.3136 ± 0.0014 Å
• α: 115.639 ± 0.005°
• β: 98.267 ± 0.005°
• γ: 101.194 ± 0.006°
• Cell volume: 6073.6 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2609
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No