Information card for entry 7706980

Structure parameters

• Chemical name: Tris((1S,2S)-(+)-1,2-diaminocyclohexane)Chromium(III)ChloridePentahydrate
• Formula: C18 H52 Cl3 Cr N6 O5
• Calculated formula: C18 H52 Cl3 Cr N6 O5
• SMILES: [Cr]123([NH2][C@@H]4[C@@H]([NH2]2)CCCC4)([NH2][C@@H]2[C@@H]([NH2]1)CCCC2)[NH2][C@@H]1[C@@H]([NH2]3)CCCC1.[Cl-].[Cl-].[Cl-].O.O.O.O.O
• Title of publication: Ligand control of low-frequency electron paramagnetic resonance linewidth in Cr(III) complexes.
• Authors of publication: Campanella, Anthony J.; Nguyen, Manh-Thuong; Zhang, Jun; Ngendahimana, Thacien; Antholine, William E.; Eaton, Gareth R.; Eaton, Sandra S.; Glezakou, Vassiliki-Alexandra; Zadrozny, Joseph M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 15
• Pages of publication: 5342 - 5350
• a: 12.2492 ± 0.0005 Å
• b: 12.2492 ± 0.0005 Å
• c: 33.5991 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4365.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No