Information card for entry 4119437

Structure parameters

• Formula: C35 H24 Cl2 D2 I4 P2 Pt
• Calculated formula: C35 H26 Cl2 I4 P2 Pt
• SMILES: [Pt]1(I)(I)[P](c2c(I)c3ccccc3c(I)c2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 12.8186 ± 0.0015 Å
• b: 17.1433 ± 0.0018 Å
• c: 16.8761 ± 0.0019 Å
• α: 90°
• β: 97.745 ± 0.002°
• γ: 90°
• Cell volume: 3674.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No