Information card for entry 7021047

Structure parameters

• Formula: C41 H39 N P2 Ru
• Calculated formula: C41 H39 N P2 Ru
• SMILES: [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#CC#CC#N)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexes.
• Authors of publication: Bock, Sören; Eaves, Samantha G.; Parthey, Matthias; Kaupp, Martin; Le Guennic, Boris; Halet, Jean-François; Yufit, Dmitry S.; Howard, Judith A. K.; Low, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 4240 - 4243
• a: 10.2903 ± 0.0002 Å
• b: 22.7951 ± 0.0005 Å
• c: 14.8498 ± 0.0003 Å
• α: 90°
• β: 108.363 ± 0.01°
• γ: 90°
• Cell volume: 3305.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No