Information card for entry 7033456

Structure parameters

• Formula: C34 H26 F12 N6 O8 P2 Ru
• Calculated formula: C34 H26 F12 N6 O8 P2 Ru
• SMILES: [Ru]123([O]=C4C(=O)c5cc([nH]c5c5c4[n]1c(cc5C(=O)OC)C(=O)OC)C(=O)OC)([n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(ii) coordination sphere.
• Authors of publication: Mitome, Hiroumi; Ishizuka, Tomoya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3151 - 3158
• a: 27.114 ± 0.003 Å
• b: 12.8194 ± 0.0016 Å
• c: 33.802 ± 0.004 Å
• α: 90°
• β: 98.429 ± 0.002°
• γ: 90°
• Cell volume: 11622 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No