Information card for entry 4087926

Structure parameters

• Formula: C25 H24 Cl N7 Ni O4
• Calculated formula: C25 H24 Cl N7 Ni O4
• SMILES: [Ni]123c4c5cccc4N(c4[n]1c(ccc4)N(C)c1cccc([n]21)N(C)c1cccc([n]31)N5C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Macrocyclic Aryl‒Nickel(II) Complexes: Synthesis, Structure, and Reactivity Studies
• Authors of publication: Yang, Chi; Wu, Wen-Di; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5167
• a: 13.884 ± 0.003 Å
• b: 8.6037 ± 0.0017 Å
• c: 20.772 ± 0.004 Å
• α: 90°
• β: 108.36 ± 0.03°
• γ: 90°
• Cell volume: 2355 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No