Information card for entry 2243844

Structure parameters

• Chemical name: Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate
• Formula: C22 H48 Br2 Cu N4 O2
• Calculated formula: C22 H48 Br2 Cu N4 O2
• SMILES: C1CCC[C@@H]2[C@@H]1[NH]1CC[C@@H]([NH]3[Cu]41[NH]([C@@H]1[C@@H]3CCCC1)CC[C@H]([NH]24)CC)CC.O.O.[Br-].[Br-]
• Title of publication: Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate, [Cu(C~22~H~44~N~4~)(H~2~O)~2~][Cu(C~22~H~44~N~4~)]Br~4~·2H~2~O
• Authors of publication: Moon, Dohyun; Jeon, Sunghwan; Lim, Woo Taik; Ryoo, Keon Sang; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 677 - 680
• a: 8.08 ± 0.0016 Å
• b: 10.38 ± 0.002 Å
• c: 17.511 ± 0.004 Å
• α: 97.02 ± 0.03°
• β: 92.91 ± 0.03°
• γ: 111.31 ± 0.03°
• Cell volume: 1350.8 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes