Information card for entry 2240412

Structure parameters

• Chemical name: <i>catena</i>-Poly[[cadmium(II)-di-μ~2~-bromido-μ~2~-<i>L</i>-proline-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Formula: C5 H11 Br2 Cd N O3
• Calculated formula: C5 H11 Br2 Cd N O3
• SMILES: [Cd]12(Br)(Br)([Br][Cd]([Br]1)OC(=[O]2)[C@H]1[NH2+]CCC1)OC(=O)[C@H]1[NH2+]CCC1.O.O
• Title of publication: Crystal structure of <i>catena</i>-poly[[cadmium(II)-di-μ~2~-bromido-μ~2~-<small>L</small>-proline-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Sathiskumar, S.; Balakrishnan, T.; Ramamurthi, K.; Thamotharan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 217 - 219
• a: 10.1891 ± 0.0008 Å
• b: 13.4961 ± 0.0011 Å
• c: 7.4491 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.35 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes