Information card for entry 7016128

Structure parameters

• Formula: C38 H43 Cl N2 O P2 Ru
• Calculated formula: C38 H43 Cl N2 O P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)(C#[O])=C1N(C(=C(N1C(C)C2)C)C)C(C)C
• Title of publication: Formation and reactivity of the cyclometallated N-heterocyclic carbene complexes [Ru(NHC)'(dppe)(CO)H].
• Authors of publication: Page, Michael J.; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 31
• Pages of publication: 7858 - 7865
• a: 14.74 ± 0.0002 Å
• b: 10.699 ± 0.0002 Å
• c: 22.898 ± 0.0004 Å
• α: 90°
• β: 107.509 ± 0.001°
• γ: 90°
• Cell volume: 3443.79 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No