Information card for entry 2229938

Structure parameters

• Chemical name: Bromido(<i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca- 1,7-diene)copper(II) bromide dihydrate
• Formula: C16 H36 Br2 Cu N4 O2
• Calculated formula: C16 H36 Br2 Cu N4 O2
• SMILES: Br[Cu]123[NH]4C(C)(CC(=[N]3CC[NH]2C(C)(CC(=[N]1CC4)C)C)C)C.[Br-].O.O
• Title of publication: Bromido(<i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)copper(II) bromide dihydrate
• Authors of publication: Shi, Fei-Fei; He, Xiu-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m607
• a: 17.8747 ± 0.0016 Å
• b: 15.5118 ± 0.0013 Å
• c: 17.2528 ± 0.0019 Å
• α: 90°
• β: 112.073 ± 0.001°
• γ: 90°
• Cell volume: 4433 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes