Information card for entry 2240188

Structure parameters

• Chemical name: {3-[3,5-Bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(η^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate
• Formula: C69 H69 Cl N2 Ru
• Calculated formula: C69 H69 Cl N2 Ru
• SMILES: [Ru]123456(Cl)(=C7N(C=CN7c7cc(cc(c7)c7c(cccc7C)C)c7c(cccc7C)C)c7c1c(cc(c7)c1c(cccc1C)C)c1c(cccc1C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.c1ccccc1.c1ccccc1
• Title of publication: Crystal structure of {3-[3,5-bis(2,6-dimethylphenyl)-1,2-phenylene]-1-(2,6,2'',6''-tetramethyl-1,1':3',1''-terphenyl-5'-yl)imidazol-2-ylidene}chlorido(η^6^-<i>p</i>-cymene)ruthenium(II) benzene disolvate
• Authors of publication: Sase, Shohei; Ikehara, Yuriko; Goto, Kei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: m394
• a: 12.9207 ± 0.0012 Å
• b: 19.2867 ± 0.0017 Å
• c: 22.977 ± 0.002 Å
• α: 90°
• β: 98.6792 ± 0.0018°
• γ: 90°
• Cell volume: 5660.2 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes