Information card for entry 7029199

Structure parameters

• Formula: C46 H42 B2 Cl3 Co F8 N9 O
• Calculated formula: C46 H40 B2 Cl3 Co F8 N9 O
• 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: 12.2347 ± 0.0003 Å
• b: 31.6797 ± 0.0009 Å
• c: 13.5802 ± 0.0004 Å
• α: 90°
• β: 115.654 ± 0.001°
• γ: 90°
• Cell volume: 4744.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No