Information card for entry 7029202

Structure parameters

• Formula: C51 H51 F12 N9 O2 P2 Ru
• Calculated formula: C51 H51 F12 N9 O2 P2 Ru
• SMILES: [Ru]123([n]4c(cccc4)c4[n]1n(cc4)Cc1ccccc1)([n]1c(cccc1)c1[n]2n(cc1)Cc1ccccc1)[n]1c(cccc1)c1[n]3n(cc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.CC(=O)C
• 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: 11.1447 ± 0.0002 Å
• b: 12.2542 ± 0.0003 Å
• c: 20.6452 ± 0.0004 Å
• α: 93.729 ± 0.001°
• β: 95.919 ± 0.001°
• γ: 111.004 ± 0.001°
• Cell volume: 2602.29 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No