Information card for entry 2235060

Structure parameters

• Chemical name: [2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2- ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl- 6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate
• Formula: C48 H55 Cl N6 Ni O8
• Calculated formula: C48 H55 Cl N6 Ni O8
• SMILES: [Ni]12345[n]6ccccc6C[N]1=Cc1cc(cc(c1O4)CN(Cc1ccccc1)CC[NH+](Cc1ccccc1)Cc1c(c(cc(c1)C)C=[N]2Cc1cccc[n]31)O5)C.CO.CO.Cl(=O)(=O)(=O)[O-]
• Title of publication: [2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate
• Authors of publication: Liu, Ming; Mao, Jia-Wei; Pan, Zhi-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m860 - m861
• a: 11.2875 ± 0.0006 Å
• b: 13.0874 ± 0.0007 Å
• c: 16.3325 ± 0.0009 Å
• α: 93.902 ± 0.001°
• β: 107.537 ± 0.001°
• γ: 95.31 ± 0.001°
• Cell volume: 2279 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes