Information card for entry 4335833

Structure parameters

• Formula: C41 H41 Cl F6 N7 P Ru
• Calculated formula: C41 H41 Cl F6 N7 P Ru
• SMILES: C12N(C=CN1c1cccc3[n]1[Ru]1=2(=C2N3C=CN2CCCC)(Cl)[n]2ccc(cc2c2cc(cc[n]12)c1ccccc1)c1ccccc1)CCCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium(II) and Osmium(II) Complexes Bearing Bipyridine and the N-Heterocyclic Carbene-Based C^N^C Pincer Ligand: An Experimental and Density Functional Theory Study
• Authors of publication: Lai-Hon Chung; Ka-Sin Cho; Jason England; Siu-Chung Chan; Karl Wieghardt; Chun-Yuen Wong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9885 - 9896
• a: 15.5955 ± 0.0003 Å
• b: 25.8259 ± 0.0005 Å
• c: 19.8326 ± 0.0003 Å
• α: 90°
• β: 98.763 ± 0.002°
• γ: 90°
• Cell volume: 7894.7 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No