Information card for entry 7029204

Structure parameters

• Formula: C27 H27 F12 N9 P2 Ru
• Calculated formula: C27 H27 F12 N9 P2 Ru
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c12cccc[n]2[Ru]23([n]4ccccc4c4ccn(C)[n]34)([n]3c1ccn3C)[n]1c(cccc1)c1ccn(C)[n]21
• Title of publication: Fac and mer isomers of Ru(II) tris(pyrazolyl-pyridine) complexes as models for the vertices of coordination cages: structural characterisation and hydrogen-bonding characteristics.
• Authors of publication: Metherell, Alexander J.; Cullen, William; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 71 - 84
• a: 10.3032 ± 0.0003 Å
• b: 10.3032 ± 0.0003 Å
• c: 17.0022 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1563.08 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No