Information card for entry 2003320

Structure parameters

• Common name: aminobenzyl-dioxocyclam nickel(II)
• Chemical name: (6-(p-aminobenzyl)-1,4,8,11-tetraazacyclotetradecane-5,7-dione)nickel(II)
• Formula: C17 H25 N5 Ni O2
• Calculated formula: C17 H25 N5 Ni O2
• SMILES: C1(=O)C(Cc2ccc(N)cc2)C(=O)N2[Ni]34N1CC[NH]3CCC[NH]4CC2
• Title of publication: An Aminobenzyldioxocyclam Nickel(II) Complex
• Authors of publication: Moran, J. K.; Olmstead, M. M.; Meares, C. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 621 - 623
• a: 9.415 ± 0.003 Å
• b: 8.103 ± 0.002 Å
• c: 11.957 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.2 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.0667
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No