Information card for entry 7023830

Structure parameters

• Formula: C38 H52 Cl4 N12 Ni2 O2
• Calculated formula: C38 H52 Cl4 N12 Ni2 O2
• SMILES: c1(n2C[N]3(Cn4[n](c(cc4C)C)[Ni]43([n]2c(c1)C)([Cl][Ni]12([n]3c(cc(C)n3C[N]1(Cc1ccco1)Cn1[n]2c(cc1C)C)C)([Cl]4)Cl)Cl)Cc1ccco1)C.C(#N)C.C(#N)C
• Title of publication: Cross-coupling of alkyl halides with aryl or alkyl Grignards catalyzed by dinuclear Ni(II) complexes containing functionalized tripodal amine-pyrazolyl ligands.
• Authors of publication: Xue, Fei; Zhao, Jin; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 5150 - 5158
• a: 10.1247 ± 0.0005 Å
• b: 10.8254 ± 0.0006 Å
• c: 11.421 ± 0.0006 Å
• α: 64.411 ± 0.001°
• β: 79.058 ± 0.001°
• γ: 70.943 ± 0.001°
• Cell volume: 1065.38 ± 0.1 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: 0.0423
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No