Information card for entry 2226781

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(4-methylbenzoate) monohydrate
• Formula: C26 H44 Cu N4 O7
• Calculated formula: C26 H44 Cu N4 O7
• SMILES: [Cu]123[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.[O-]C(=O)c1ccc(cc1)C.[O-]C(=O)c1ccc(cc1)C.O.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(4-methylbenzoate) monohydrate
• 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: m890
• a: 31.925 ± 0.003 Å
• b: 7.1779 ± 0.0006 Å
• c: 28.75 ± 0.003 Å
• α: 90°
• β: 121.88 ± 0.001°
• γ: 90°
• Cell volume: 5594.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes