Information card for entry 4519383

Structure parameters

• Formula: C33 H50 N3 Ni O5 P
• Calculated formula: C33 H50 N3 Ni O5 P
• SMILES: [Ni]12([P](C3CCCCC3)(C3CCCCC3)CN3C=2N(c2c(cc(cc2C)C)C)C=C3)OC(=O)C(C(=O)O1)C.O=C(N(C)C)C
• Title of publication: Catalytic Synthesis of a Methylmalonate Salt from Ethylene and Carbon Dioxide through Photoinduced Activation and Photoredox-Catalyzed Reduction of Nickelalactones
• Authors of publication: Takahashi, Kohei; Sakurazawa, Yuji; Iwai, Asaki; Iwasawa, Nobuharu
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3776 - 3781
• a: 16.5365 ± 0.0009 Å
• b: 15.9821 ± 0.0006 Å
• c: 12.9995 ± 0.0006 Å
• α: 90°
• β: 97.271 ± 0.005°
• γ: 90°
• Cell volume: 3408 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No