Information card for entry 7021046

Structure parameters

• Formula: C48.25 H39.75 Cl3 N P2 Ru
• Calculated formula: C48.25 H39.75 Cl3 N P2 Ru
• 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: 8.8477 ± 0.0003 Å
• b: 13.5114 ± 0.0005 Å
• c: 18.6418 ± 0.0007 Å
• α: 87.912 ± 0.01°
• β: 81.897 ± 0.01°
• γ: 72.388 ± 0.01°
• Cell volume: 2102.82 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No