Information card for entry 4088816

Structure parameters

• Formula: C94 H100 O4 P2 Pt S2
• Calculated formula: C94 H100 O4 P2 Pt S2
• Title of publication: Experimental and Computational Studies of the Single-Molecule Conductance of Ru(II) and Pt(II) trans-Bis(acetylide) Complexes
• Authors of publication: Al-Owaedi, Oday A.; Milan, David C.; Oerthel, Marie-Christine; Bock, Sören; Yufit, Dmitry S.; Howard, Judith A. K.; Higgins, Simon J.; Nichols, Richard J.; Lambert, Colin J.; Bryce, Martin R.; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2944
• a: 22.659 ± 0.01 Å
• b: 9.469 ± 0.004 Å
• c: 22.765 ± 0.01 Å
• α: 90°
• β: 118.005 ± 0.005°
• γ: 90°
• Cell volume: 4312 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1611
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No