Information card for entry 7110023

Structure parameters

• Formula: C96 H106 D24 N4 Ni2 O4
• Calculated formula: C96 H106 D24 N4 Ni2 O4
• SMILES: N1(C(=CC(=[N]([Ni]21[O]=C1C(=[O][Ni]3([N](c4c(cccc4C(C)C)C(C)C)=C(C=C(N3c3c(cccc3C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)O1)O2)c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C.c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H].c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H].c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
• Title of publication: Nickel(I)-mediated transformations of carbon dioxide in closed synthetic cycles: reductive cleavage and coupling of CO2 generating NiICO, NiIICO3 and NiIIC2O4NiII entities
• Authors of publication: Christian Limberg; Christian Herwig; Beatrice Braun
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10923
• a: 17.3703 ± 0.0007 Å
• b: 22.7046 ± 0.0006 Å
• c: 10.8435 ± 0.0004 Å
• α: 90°
• β: 95.275 ± 0.003°
• γ: 90°
• Cell volume: 4258.4 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No