Information card for entry 7016799

Structure parameters

• Common name: [(p-cymene)Ru(C,NH2)I]I (5)
• Formula: C26.5 H39.5 Cl1.5 I2 N3 O Ru
• Calculated formula: C22 H29 I2 N3 Ru
• SMILES: [I-].[Ru]123456(I)([NH2]c7c(N8C=1N(C=C8)C(C)C)cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• Title of publication: Variable coordination of amine functionalised N-heterocyclic carbene ligands to Ru, Rh and Ir: C-H and N-H activation and catalytic transfer hydrogenation.
• Authors of publication: Cross, Warren B.; Daly, Christopher G.; Boutadla, Youcef; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9722 - 9730
• a: 11.772 ± 0.006 Å
• b: 14.552 ± 0.007 Å
• c: 16.056 ± 0.008 Å
• α: 77.716 ± 0.009°
• β: 88.809 ± 0.009°
• γ: 85.046 ± 0.01°
• Cell volume: 2677 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No