Information card for entry 2006976

Structure parameters

• Chemical name: (C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-N- acetato-N,N',N'',N''',O)copper(II) Bromide Monohydrate
• Formula: C18 H39 Br Cu N4 O3
• Calculated formula: C18 H39 Br Cu N4 O3
• SMILES: [Cu]1234[N]5(CC[NH]1C(C[C@@H]([NH]2CC[NH]3C(C[C@H]5C)(C)C)C)(C)C)CC(=O)O4.O.[Br-].[Cu]1234[N]5(CC[NH]1C(C[C@H]([NH]2CC[NH]3C(C[C@@H]5C)(C)C)C)(C)C)CC(=O)O4.O.[Br-]
• Title of publication: (<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>^1^-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>)copper(II) Bromide Monohydrate
• Authors of publication: Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Chung, Chung-Sun; Chen, Yuan-Jang; Kwan, Keh-Shin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 25 - 27
• a: 8.815 ± 0.001 Å
• b: 10.905 ± 0.001 Å
• c: 13.21 ± 0.002 Å
• α: 95.46 ± 0.01°
• β: 108.26 ± 0.01°
• γ: 107.74 ± 0.01°
• Cell volume: 1122.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No