Information card for entry 7016126

Structure parameters

• Formula: C42 H48 N2 O P2 Ru
• Calculated formula: C42 H48 N2 O P2 Ru
• SMILES: [RuH]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1[C@@H]1[C@H]2CCCC1)C1CCCCC1.[RuH]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1[C@H]1[C@@H]2CCCC1)C1CCCCC1
• 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: 11.992 ± 0.0002 Å
• b: 16.711 ± 0.0003 Å
• c: 18.624 ± 0.0003 Å
• α: 90°
• β: 96.524 ± 0.001°
• γ: 90°
• Cell volume: 3708.05 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No