Information card for entry 4119436

Structure parameters

• Formula: C68 H48 P4 Pt
• Calculated formula: C68 H48 P4 Pt
• SMILES: C1#C[P]([Pt]2([P](C#Cc3c1cccc3)(c1ccccc1)c1ccccc1)[P](C#Cc1ccccc1C#C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Utilizing Redox-Mediated Bergman Cyclization toward the Development of Dual-Action Metalloenediyne Therapeutics
• Authors of publication: Sarah E. Lindahl; Hyunsoo Park; Maren Pink; Jeffrey M. Zaleski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3826 - 3833
• a: 23.0819 ± 0.0019 Å
• b: 11.4752 ± 0.0009 Å
• c: 20.2403 ± 0.0016 Å
• α: 90°
• β: 93.26 ± 0.002°
• γ: 90°
• Cell volume: 5352.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No