Information card for entry 7706129

Structure parameters

• Formula: C38 H32 Cl6 N6 Ru
• Calculated formula: C38 H32 Cl6 N6 Ru
• SMILES: [Ru]123([n]4cccc5c4c4[n]1c(ccc4cc5)c1[n]2c2c(cc1)ccc1c2[n]3ccc1)([n]1ccc(cc1)C)[n]1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl.[Cl-].[Cl-]
• Title of publication: A broad view on the complexity involved in water oxidation catalysis based on Ru-bpn complexes.
• Authors of publication: Ghaderian, Abolfazl; Franke, Alicja; Gil-Sepulcre, Marcos; Benet-Buchholz, Jordi; Llobet, Antoni; Ivanović-Burmazović, Ivana; Gimbert-Suriñach, Carolina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 47
• Pages of publication: 17375 - 17387
• a: 10.6462 ± 0.0013 Å
• b: 9.5942 ± 0.0013 Å
• c: 17.992 ± 0.002 Å
• α: 90°
• β: 98.317 ± 0.005°
• γ: 90°
• Cell volume: 1818.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1172
• 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