Information card for entry 7708653

Structure parameters

• Formula: C35 H43 Cl2 N7 Ni O2
• Calculated formula: C35 H43 Cl2 N7 Ni O2
• SMILES: [Ni]12(c3[n+](nn4CCCCc34)c3c4n1c1c([n+]5nn6c(c25)CCCC6)cc(cc1c4cc(c3)C(C)(C)C)C(C)(C)C)OC(=O)C.ClCCl
• 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: 7.5365 ± 0.0004 Å
• b: 13.8963 ± 0.0007 Å
• c: 16.4272 ± 0.0009 Å
• α: 86.456 ± 0.002°
• β: 83.953 ± 0.002°
• γ: 78.005 ± 0.002°
• Cell volume: 1672.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No