Information card for entry 2243820

Structure parameters

• Chemical name: Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) dichloride tetrahydrate
• Formula: C22 H56 Cl2 Cu N4 O6
• Calculated formula: C22 H56 Cl2 Cu N4 O6
• SMILES: C1C[NH]2[C@H]3CCCC[C@@H]3[NH]3[C@@H](CC)CC[NH]4[Cu]23[NH]([C@H]2[C@H]4CCCC2)[C@@H]1CC.O.O.O.[Cl-].O.O.O.[Cl-]
• Title of publication: Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) dichloride tetrahydrate
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 569 - 572
• a: 8.022 ± 0.0016 Å
• b: 10.02 ± 0.002 Å
• c: 10.354 ± 0.002 Å
• α: 81.36 ± 0.03°
• β: 72.84 ± 0.03°
• γ: 69.71 ± 0.03°
• Cell volume: 744.8 ± 0.3 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: 0.039
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes