Information card for entry 4308422

Structure parameters

• Formula: C50 H45 Cl2 N6 Ni2 O10
• Calculated formula: C50 H45 Cl2 N6 Ni2 O10
• SMILES: [Ni]1234[O]5[Ni]671[N]1[C@@H]([C@H]([N]7=Cc7c5c(C=[N]4[C@@H]([C@H]([N]3=Cc3cc(cc(C=1)c3[O]26)C)c1ccccc1)c1ccccc1)cc(c7)C)c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
• Authors of publication: Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 232 - 241
• a: 10.2115 ± 0.0004 Å
• b: 10.2115 ± 0.0004 Å
• c: 43.848 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4572.2 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No