Information card for entry 7020734

Structure parameters

• Formula: C84 H78 Br0.1 Cl12 P4 Ru
• Calculated formula: C84 H78 Br0.1 Cl12 P4 Ru
• Title of publication: Simplifying the conductance profiles of molecular junctions: the use of the trimethylsilylethynyl moiety as a molecule-gold contact.
• Authors of publication: Marqués-González, Santiago; Yufit, Dmitry S.; Howard, Judith A. K.; Martín, Santiago; Osorio, Henrry M.; García-Suárez, Víctor M; Nichols, Richard J.; Higgins, Simon J.; Cea, Pilar; Low, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 338 - 341
• a: 10.8015 ± 0.0004 Å
• b: 12.4654 ± 0.0004 Å
• c: 16.4565 ± 0.0006 Å
• α: 94.896 ± 0.001°
• β: 105.108 ± 0.001°
• γ: 103.004 ± 0.001°
• Cell volume: 2059.77 ± 0.13 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: 0.0543
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No