Information card for entry 1565124

Structure parameters

• Formula: C92 H82 Cl2 N38 O16 Pt2
• Calculated formula: C92 H82 Cl2 N38 O16 Pt2
• SMILES: O=C1N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4N(C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N(C5)C5C%16N(C(=O)N5CN6C1=O)CN1C%15C%14N(C1=O)CN1C%13C%12N(C1=O)CN1C%11C%10N(C1=O)CN1C9C8N(C1=O)CN(C47)C3=O)C2.[Pt]12(Cl)[n]3ccccc3c3cc(cc(c4cccc[n]24)[n]13)c1ccc(cc1)C.[Pt]12(Cl)[n]3ccccc3c3cc(cc([n]13)c1cccc[n]21)c1ccc(cc1)C
• Title of publication: Enhanced photoreduction of water catalyzed by a cucurbit[8]uril-secured platinum dimer
• Authors of publication: Masson, Eric; Rabbani, Ramin; Saeedi, Sima; Nazimuddin, Md; Barbero, Hector; Kyritsakas, Nathalie; White, Travis A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 17.9543 ± 0.0013 Å
• b: 20.7821 ± 0.0016 Å
• c: 33.976 ± 0.003 Å
• α: 89.44°
• β: 82.949 ± 0.004°
• γ: 89.97°
• Cell volume: 12580.9 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1145
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No