Information card for entry 1513847

Structure parameters

• Common name: Gandelman-157 (Yuri)
• Formula: C60 H61 F12 K N3 O13 P3 Pt S4
• Calculated formula: C60 H61 F12 K N3 O13 P3 Pt S4
• SMILES: [Pt]12([P](CC[n+]3n2[n+](c2c3CCCC2)CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[K+].O(CC)CC
• Title of publication: Cation‒cation bonding in nitrenium metal complexes
• Authors of publication: Tulchinsky, Yuri; Kozuch, Sebastian; Saha, Prasenjit; Botoshansky, Mark; Shimon, Linda J. W.; Gandelman, Mark
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1305
• a: 13.778 ± 0.0003 Å
• b: 14.772 ± 0.0003 Å
• c: 17.476 ± 0.0004 Å
• α: 84.622 ± 0.001°
• β: 82.6 ± 0.001°
• γ: 83.819 ± 0.001°
• Cell volume: 3495.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No