Information card for entry 7062365

Structure parameters

• Formula: C96 H102 F12 Fe2 N6 P6 Ru
• Calculated formula: C96 H102 F12 Fe2 N6 P6 Ru
• SMILES: [Ru]([n]1ccc(C(C)C)cc1)([n]1ccc(cc1)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)[cH]1[cH]2[cH]3[cH]4[cH]51)C#[N][Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]21.[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: 13.859 ± 0.0002 Å
• b: 29.1427 ± 0.0005 Å
• c: 25.1916 ± 0.0004 Å
• α: 90°
• β: 95.901 ± 0.001°
• γ: 90°
• Cell volume: 10120.7 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: micro-focusmetaljet
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No