Information card for entry 7009684

Structure parameters

• Formula: C33 H40 Cl2 N5 Ni2 O11
• Calculated formula: C33 H40 Cl2 N5 Ni2 O11
• SMILES: [Ni]123[O]4[Ni]56[O]1c1c7C=[N]2[C@H]2[C@H]([N]3=Cc3cc(cc(C=[N]5[C@H]5[C@H]([N]6=Cc1cc(c7)C)CCCC5)c34)C)CCCC2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.N#CC
• Title of publication: Formation of dinuclear macrocyclic and mononuclear acyclic complexes of a new trinucleating hexaaza triphenolic Schiff base macrocycle: structure and NLO properties
• Authors of publication: Korupoju, Srinivas R.; Mangayarkarasi, Nagarathinam; Ameerunisha, Sardar; Valente, Edward J.; Zacharias, Panthappally S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2845
• a: 9 ± 0.03 Å
• b: 19.014 ± 0.004 Å
• c: 11.518 ± 0.004 Å
• α: 90°
• β: 106.33 ± 0.12°
• γ: 90°
• Cell volume: 1892 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No