Information card for entry 2206456

Structure parameters

• Chemical name: cis-(Carbonato-κ^2^O,O')(rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^N)chromium(III) bromide monohydrate
• Formula: C17 H38 Br Cr N4 O4
• Calculated formula: C17 H38 Br Cr N4 O4
• SMILES: [Br-].[Cr]1234(OC(=O)O1)[NH]1CC[NH]2C(C[C@@H]([NH]3CC[NH]4C(C[C@@H]1C)(C)C)C)(C)C.O.[Br-].[Cr]1234(OC(=O)O1)[NH]1CC[NH]2C(C[C@H]([NH]3CC[NH]4C(C[C@H]1C)(C)C)C)(C)C.O
• Title of publication: <i>cis</i>-(Carbonato-κ^2^<i>O</i>,<i>O</i>')(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)chromium(III) bromide monohydrate
• Authors of publication: Liliana Dobrzańska
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1625 - m1627
• a: 8.633 ± 0.002 Å
• b: 10.924 ± 0.003 Å
• c: 13.296 ± 0.004 Å
• α: 109.334 ± 0.004°
• β: 90.305 ± 0.005°
• γ: 111.828 ± 0.004°
• Cell volume: 1086.5 ± 0.5 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: 0.0719
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes