Information card for entry 4321024

Structure parameters

• Formula: C46 H48 Cl4 N4 Ni2 O8
• Calculated formula: C46 H48 Cl4 N4 Ni2 O8
• SMILES: [Ni]123Oc4c5cc(OCCOc6cc7c(O[Ni]89Oc%10c(C=[N]9[C@H]9[C@H]([N]8=C7)CCCC9)cc(OCCOc7cc(c(O1)cc7)C=[N]2[C@@H]1CCCC[C@H]1[N]3=C5)cc%10)cc6)cc4.ClCCl.ClCCl
• Title of publication: Synthesis, Characterization, and Structure of Macrocyclic Mono- and C2-Symmetric, Binuclear Nickel Calixsalen Complexes
• Authors of publication: Zengmin Li; Chet Jablonski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2456 - 2461
• a: 10.366 ± 0.004 Å
• b: 12.17 ± 0.003 Å
• c: 10.021 ± 0.002 Å
• α: 106.29 ± 0.02°
• β: 91°
• γ: 68°
• Cell volume: 1119.6 ± 0.6 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections: 1.74
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No