Information card for entry 4084883

Structure parameters

• Formula: C35 H39 Cl6 N3 Ru2
• Calculated formula: C35 H39 Cl6 N3 Ru2
• SMILES: C12N(c3ccccc3)C=CN1c1c(c[n](cc1)[Ru]13456([c]7(C)[cH]1[cH]3[c]4([cH]5[cH]67)C(C)C)(Cl)Cl)[Ru]13456=2([c]2([cH]1[cH]3[c]4([cH]5[cH]62)C)C(C)C)Cl.C(Cl)(Cl)Cl
• Title of publication: Wingtip-Dictated Cyclometalation of N-Heterocyclic Carbene Ligand Framework and Its Implication toward Tunable Catalytic Activity
• Authors of publication: Semwal, Shrivats; Ghorai, Debasish; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7118
• a: 10.7501 ± 0.0008 Å
• b: 12.5808 ± 0.0009 Å
• c: 15.0063 ± 0.0011 Å
• α: 101.289 ± 0.003°
• β: 106.457 ± 0.003°
• γ: 93.716 ± 0.002°
• Cell volume: 1893.1 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No