Information card for entry 7708652

Structure parameters

• Formula: C32 H39 N7 Ni O3
• Calculated formula: C32 H39 N7 Ni O3
• SMILES: [Ni]12(n3c4c(N5N=N6=C(C=25)CCC6)cc(cc4c2cc(cc(N4N=N5=C(C=14)CCC5)c32)C(C)(C)C)C(C)(C)C)OC(=O)C.O
• Title of publication: Coupling of CO2 and Epoxides Catalysed by Novel N-Fused Mesoionic Carbene Complexes of Nickel(II)
• Authors of publication: Watt, Fabian A.; Sieland, Benedikt; Dickmann, Nicole; Schoch, Roland; Herbst-Irmer, Regine; Ott, Holger; Paradies, Jan; Kuckling, Dirk; Hohloch, Stephan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 7.126 ± 0.002 Å
• b: 14.133 ± 0.003 Å
• c: 15.931 ± 0.003 Å
• α: 104.37 ± 0.03°
• β: 98.75 ± 0.02°
• γ: 92.59 ± 0.02°
• Cell volume: 1530.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No