Information card for entry 4088814

Structure parameters

• Formula: C106 H112 N2 O4 P4 Ru
• Calculated formula: C106 H112 N2 O4 P4 Ru
• SMILES: C(#Cc1c(cc(c(c1)OCCCCCC)C#Cc1ccncc1)OCCCCCC)[Ru]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1c(cc(c(c1)OCCCCCC)C#Cc1ccncc1)OCCCCCC)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.3676 ± 0.0007 Å
• b: 12.9676 ± 0.0007 Å
• c: 13.9333 ± 0.0008 Å
• α: 83.888 ± 0.002°
• β: 83.489 ± 0.002°
• γ: 80.585 ± 0.002°
• Cell volume: 2181.4 ± 0.2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No