Information card for entry 4030999

Structure parameters

• Formula: C29 H29 Cl3 N2 Ru
• Calculated formula: C29 H29 Cl3 N2 Ru
• SMILES: c1cc2c(c3c4c(cc(cc4)C)[Ru]45678([cH]9[cH]8[c]7([cH]6[cH]5[c]49C(C)C)C)([n]13)Cl)[nH]c1c2cccc1.C(Cl)Cl
• Title of publication: Ru(II)-Catalyzed β-Carboline Directed C-H Arylation and Isolation of Its Cycloruthenated Intermediates.
• Authors of publication: Rajkumar, Subramani; Karthik, Shanmugam; Gandhi, Thirumanavelan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5532 - 5545
• a: 10.8246 ± 0.0006 Å
• b: 10.8803 ± 0.0007 Å
• c: 13.0456 ± 0.0008 Å
• α: 94.704 ± 0.003°
• β: 112.232 ± 0.002°
• γ: 104.549 ± 0.003°
• Cell volume: 1349.47 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No