Information card for entry 7022345

Structure parameters

• Formula: C26 H29 Cl2 N8 O9.5 Ru
• Calculated formula: C16 H19 Cl2 N8 O9.5 Ru
• SMILES: [Ru]123([OH2])([NH]=C4C=CC=CC4=[NH]1)[n]1n(ccc1)C(n1[n]2ccc1)n1[n]3ccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Electronic structure and catalytic aspects of [Ru(tpm)(bqdi)(Cl/H2O)]n, tpm = tris(1-pyrazolyl)methane and bqdi = o-benzoquinonediimine.
• Authors of publication: Agarwala, Hemlata; Ehret, Fabian; Chowdhury, Abhishek Dutta; Maji, Somnath; Mobin, Shaikh M.; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3721 - 3734
• a: 15.2839 ± 0.0006 Å
• b: 16.3749 ± 0.0008 Å
• c: 18.4186 ± 0.0008 Å
• α: 90°
• β: 90.073 ± 0.004°
• γ: 90°
• Cell volume: 4609.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No