Information card for entry 7004231

Structure parameters

• Common name: in paper 5
• Formula: C34 H41 B2 F8 N4 O2 P Ru
• Calculated formula: C34 H41 B2 F8 N4 O2 P Ru
• SMILES: [Ru]123(C#[O])([N]4(CC[NH]1CC[NH]2CC4)Cc1[n]3cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Controlling the binding of dihydrogen using ruthenium complexes containing N-mono-functionalised 1,4,7-triazacyclononane ligand systems
• Authors of publication: Gott, Andrew L.; McGowan, Patrick C.; Podesta, Thomas J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 28
• Pages of publication: 3729 - 3738
• a: 12.369 ± 0.0002 Å
• b: 12.4991 ± 0.0002 Å
• c: 23.0691 ± 0.0003 Å
• α: 90°
• β: 95.003 ± 0.001°
• γ: 90°
• Cell volume: 3552.93 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No