Information card for entry 1569378

Structure parameters

• Chemical name: Aqua{μ-1,4-bis[(1,4,7,10-tetraazacyclododecan-1-yl)methyl]benzene}(nitrato-κ<i>O</i>)dicopper(II) tris(nitrate) trihydrate
• Formula: C24 H54 Cu2 N12 O16
• Calculated formula: C24 H54 Cu2 N12 O16
• SMILES: [Cu]123(ON(=O)=O)[N]4(CC[NH]1CC[NH]2CC[NH]3CC4)Cc1ccc(cc1)C[N]12[Cu]34([OH2])[NH](CC1)CC[NH]3CC[NH]4CC2.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O
• Title of publication: Aqua{μ-1,4-bis[(1,4,7,10-tetraazacyclododecan-1-yl)methyl]benzene}(nitrato-κO)dicopper(II) tris(nitrate) trihydrate
• Authors of publication: Ichimaru, Yoshimi; Kato, Koichi; Sugiura, Kirara; Ogawa, Sarina; Jin, Wanchun; Kurihara, Masaaki; Yamaguchi, Yoshihiro; Imai, Masanori; Kurosaki, Hiromasa
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 6
• Pages of publication: x230462
• a: 14.9788 ± 0.0002 Å
• b: 15.3455 ± 0.0002 Å
• c: 16.2948 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3745.48 ± 0.08 ų
• Cell temperature: 93.25 K
• Ambient diffraction temperature: 93.25 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No