Information card for entry 7011893

Structure parameters

• Formula: C32 H37 Cl4 N4 P Ru
• Calculated formula: C31 H37 Cl4 N4 P Ru
• SMILES: [N]123[Ru]4([NH](CC[NH]4CC1)CC2)([n]1c(C3)cccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.ClCCl.[Cl-]
• Title of publication: Pendant arm N-monofunctionalised 1,4,7-triazacyclononane complexes of Fe(ii) and Ru(ii)
• Authors of publication: Gott, Andrew L.; McGowan, Patrick C.; Podesta, Thomas J.; Thornton-Pett, Mark
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3619
• a: 9.0237 ± 0.0002 Å
• b: 10.4847 ± 0.0002 Å
• c: 18.6872 ± 0.0005 Å
• α: 80.579 ± 0.0011°
• β: 79.451 ± 0.001°
• γ: 66.667 ± 0.0009°
• Cell volume: 1587.82 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No