Information card for entry 2226780

Structure parameters

• Chemical name: Diaqua(1,4,8,11-tetraazacyclotetradecane- κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
• Formula: C24 H32 Cu F10 N4 O8
• Calculated formula: C24 H32 Cu F10 N4 O8
• SMILES: C1CC[NH]2CC[NH]3[Cu]42([NH]1CC[NH]4CCC3)([OH2])[OH2].c1(c(c(F)c(F)c(F)c1F)F)C(=O)[O-].O.C(=O)(c1c(c(F)c(F)c(F)c1F)F)[O-].O
• Title of publication: Diaqua(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
• Authors of publication: Ahmad Tajidi, Nur Syamimi; Abdullah, Norbani; Arifin, Zainudin; Tan, Kong Wai; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m889
• a: 7.1976 ± 0.0006 Å
• b: 8.7632 ± 0.0007 Å
• c: 12.1574 ± 0.001 Å
• α: 79.378 ± 0.001°
• β: 75.408 ± 0.001°
• γ: 80.606 ± 0.001°
• Cell volume: 723.85 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes