Information card for entry 4103882

Structure parameters

• Common name: 06235b
• Formula: C83 H62 F24 N14 P4 Ru2
• Calculated formula: C83 H62 F24 N14 P4 Ru2
• SMILES: [Ru]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.N#CC.c1(ccccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Inefficient Crystal Packing in Chiral [Ru(phen)3](PF6)2 Enables Oxygen Molecule Quenching of the Solid-State MLCT Emission
• Authors of publication: Kari A. McGee; Kent R. Mann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1896 - 1902
• a: 25.5737 ± 0.0009 Å
• b: 25.5737 ± 0.0009 Å
• c: 12.5736 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8223.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No