Information card for entry 7029201

Structure parameters

• Formula: C69 H63 F6 N18 P Ru2
• Calculated formula: C69 H63 F6 N18 P Ru2
• SMILES: [P](F)(F)(F)(F)(F)[F-].c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.[Ru]123([n]4c(cccc4)c4cc[nH][n]14)([n]1c(cccc1)c1cc[nH][n]21)[n]1c(cccc1)c1cc[nH][n]31.[Ru]123([n]4c(cccc4)c4ccnn14)([n]1c(cccc1)c1ccnn21)[n]1c(cccc1)c1ccnn31
• 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: 14.1604 ± 0.001 Å
• b: 14.1604 ± 0.001 Å
• c: 19.0761 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3312.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No