Information card for entry 7033186

Structure parameters

• Formula: C26 H21 F6 I N5 P Ru
• Calculated formula: C26 H21 F6 I N5 P Ru
• SMILES: [Ru]123(I)([n]4ccccc4c4c[n+](C)cc(c5[n]1cccc5)c34)[n]1ccccc1c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [Ru(V)(NCN-Me)(bpy)([double bond, length as m-dash]O)](3+) Mediates efficient C-H bond oxidation from NADH analogs in aqueous media rather than water oxidation.
• Authors of publication: Patel, Jully; Majee, Karunamay; Ahma Combining Dot Below D, Ejaz; Tanaka, Koji; Padhi, Sumanta Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 920 - 923
• a: 24.707 ± 0.002 Å
• b: 10.3202 ± 0.0008 Å
• c: 24.74 ± 0.002 Å
• α: 90°
• β: 99.361 ± 0.004°
• γ: 90°
• Cell volume: 6224.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No