Information card for entry 4130042

Structure parameters

• Formula: C50 H94 Cl4 N12 P2 Pd2
• Calculated formula: C50 H94 Cl4 N12 P2 Pd2
• SMILES: C1(=N[P](N=C2N(C(=C(N2C(C)C)C)C)C(C)C)(C(C)C)[Pd]2([Cl][Pd]([P](N=C3N(C(=C(C)N3C(C)C)C)C(C)C)(N=C3N(C(=C(N3C(C)C)C)C)C(C)C)C(C)C)([Cl]2)Cl)Cl)N(C(=C(C)N1C(C)C)C)C(C)C
• Title of publication: Reversible Carbon Dioxide Binding by Simple Lewis Base Adducts with Electron-Rich Phosphines.
• Authors of publication: Buß, Florenz; Mehlmann, Paul; Mück-Lichtenfeld, Christian; Bergander, Klaus; Dielmann, Fabian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1840 - 1843
• a: 10.7627 ± 0.0002 Å
• b: 11.3637 ± 0.0002 Å
• c: 14.0991 ± 0.0002 Å
• α: 70.7991 ± 0.0007°
• β: 70.3104 ± 0.0008°
• γ: 88.7659 ± 0.0007°
• Cell volume: 1525.49 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0305
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No