Information card for entry 7062369

Structure parameters

• Formula: C104 H118 F12 Fe2 N6 P6 Ru
• Calculated formula: C104 H118 F12 Fe2 N6 P6 Ru
• SMILES: [Ru]([n]1ccc(cc1)C(C)C)([n]1ccc(cc1)C(C)C)(C#[N][Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([cH]5[c]3([c]41C)C)C)C)([n]1ccc(cc1)C(C)C)([n]1ccc(cc1)C(C)C)C#[N][Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]2([cH]31)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 16.2245 ± 0.0003 Å
• b: 17.8873 ± 0.0003 Å
• c: 19.2837 ± 0.0004 Å
• α: 90°
• β: 109.935 ± 0.002°
• γ: 90°
• Cell volume: 5261.04 ± 0.18 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No