Information card for entry 7010170

Structure parameters

• Formula: C22 H24 Br2 Cl2 Cu N4 Ni O2
• Calculated formula: C22 H24 Br2 Cl2 Cu N4 Ni O2
• SMILES: Brc1cc2c3[O]4[Cu]56(Cl)[O]7[Ni]84(Cl)[N](Cc3c1)(C)CC[N]8(C)Cc1c7c(cc(Br)c1)C=[N]5CC[N]6=C2
• Title of publication: Macrocyclic effect upon site-selective CuIIMII or MIICuII core formation with unsymmetric phenol-based macrocyclic ligands †
• Authors of publication: Yonemura, Masami; Usuki, Naoki; Nakamura, Yuuki; Ohba, Masaaki; Ōkawa, Hisashi
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3624
• a: 10.839 ± 0.002 Å
• b: 10.805 ± 0.002 Å
• c: 21.387 ± 0.006 Å
• α: 90°
• β: 91.09 ± 0.02°
• γ: 90°
• Cell volume: 2504.3 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No