Information card for entry 7062368

Structure parameters

• Formula: C105 H122 Cl6 F24 Fe2 N6 O P8 Ru
• Calculated formula: C105 H122 Cl6 F24 Fe2 N6 O P8 Ru
• SMILES: [Ru]([n]1ccc(cc1)C(C)C)([n]1ccc(cc1)C(C)C)([n]1ccc(cc1)C(C)C)([n]1ccc(cc1)C(C)C)(C#[N][Fe]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]2[c]51C)C#[N][Fe]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]4[c]5([cH]31)C.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl.[P](F)(F)(F)(F)(F)[F-].ClCCl.O(CC)CC
• Title of publication: MMCT energy change in cyanidometal-bridged trinuclear complexes by changing the ligand electron donating ability
• Authors of publication: Qian, Wang; Liu, Xiao-Lin; Tan, Bing-Chang; Song, Ying; Jiang, Long-Long; Wu, Xin-Tao; Sheng, Tian-Lu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 15
• Pages of publication: 7134 - 7142
• a: 15.7835 ± 0.0001 Å
• b: 16.419 ± 0.0001 Å
• c: 24.0034 ± 0.0002 Å
• α: 74.06 ± 0.001°
• β: 77.906 ± 0.001°
• γ: 76.95 ± 0.001°
• Cell volume: 5754.11 ± 0.08 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No