Information card for entry 4088815

Structure parameters

• Formula: C90 H94 N2 O4 P2 Pt
• Calculated formula: C90 H94 N2 O4 P2 Pt
• SMILES: [P](c1ccccc1)(c1ccccc1)([Pt](C#Cc1c(cc(c(c1)OCCCCCC)C#Cc1ccncc1)OCCCCCC)(C#Cc1c(cc(c(c1)OCCCCCC)C#Cc1ccncc1)OCCCCCC)[P](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: 9.5706 ± 0.0004 Å
• b: 13.1673 ± 0.0006 Å
• c: 16.6608 ± 0.0009 Å
• α: 71.273 ± 0.005°
• β: 86.786 ± 0.004°
• γ: 71.249 ± 0.004°
• Cell volume: 1880.28 ± 0.17 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: 0.0633
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No