Information card for entry 7714490

Structure parameters

• Formula: C47 H40 Cl2 N2 Ni P2
• Calculated formula: C47 H40 Cl2 N2 Ni P2
• SMILES: C1c2ccc(C(c3ccccc3)(c3ccccc3)c3ccc(C[P](c4ccccc4)(c4ccccc4)[Ni](Cl)(Cl)[P]1(c1ccccc1)c1ccccc1)[nH]3)[nH]2
• Title of publication: Dipyrromethane-Diphosphine: The effect of meso substituents on the formation of nickel complexes and on their performance in the transfer hydrogenation of ketones
• Authors of publication: Mani, Ganesan; Gupta, Rohit; Kumar, Ashok
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.4431 ± 0.0007 Å
• b: 15.2942 ± 0.0006 Å
• c: 17.7753 ± 0.0007 Å
• α: 90°
• β: 104.262 ± 0.001°
• γ: 90°
• Cell volume: 4068.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No