Information card for entry 7714994

Structure parameters

• Formula: C72 H69 Cl2 F12 N7 O2 P4 Ru3
• Calculated formula: C72 H69 Cl2 F12 N7 O2 P4 Ru3
• SMILES: [Ru]1234([Ru]([O]=C(O1)C)(N(c1[n]4ccc(c1)C)c1ccccc1)(N(c1[n]3ccc(c1)C)c1ccccc1)N(c1ccccc1)c1[n]2ccc(c1)C)[N]#C[Ru]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[c]4([cH]2[cH]5[cH]31)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Syntheses, crystal structures and MMCT properties of diruthenium-based cyanido-bridged RuV/VI2-NC-Ru^II complexes.
• Authors of publication: Li, Ting-Ya; Su, Shao-Dong; He, Yong; Wu, Xin-Tao; Sheng, Tian-Lu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5010 - 5019
• a: 10.59036 ± 0.00015 Å
• b: 13.36324 ± 0.00019 Å
• c: 27.4852 ± 0.0004 Å
• α: 100.157 ± 0.0012°
• β: 91.5001 ± 0.0012°
• γ: 101.526 ± 0.0012°
• Cell volume: 3743.96 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No