Information card for entry 4327976

Structure parameters

• Common name: (1-(2-Guanidinoethyl)-1,4,7-triazacyclononane)copper(II)perchlorate
• Formula: C18 H45 Cl3 Cu2 N12 O13
• Calculated formula: C18 H45 Cl3 Cu2 N12 O13
• SMILES: C1C[NH]2CC[NH]3[Cu]42([N]1(CC3)CC[N]4=C(N)N)[OH][Cu]123[N]4(CC[NH]1CC[NH]2CC4)CC[N]3=C(N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Phosphodiester Cleavage Properties of Copper(II) Complexes of 1,4,7-Triazacyclononane Ligands Bearing Single Alkyl Guanidine Pendants
• Authors of publication: Linda Tjioe; Tanmaya Joshi; Craig M. Forsyth; Boujemaa Moubaraki; Keith S. Murray; Joël Brugger; Bim Graham; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 939 - 953
• a: 10.6042 ± 0.0011 Å
• b: 17.6925 ± 0.0016 Å
• c: 17.61 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3303.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No