Information card for entry 7216573

Structure parameters

• Common name: Compound 5
• Chemical name: tris(rac-trans-1,2-diaminocyclohexane)chromium(III) trichloride dihydrate
• Formula: C18 H46 Cl3 Cr N6 O2
• Calculated formula: C18 H46 Cl3 Cr N6 O2
• SMILES: O.[C@H]12CCCC[C@@H]1[NH2][Cr]13([NH2]2)([NH2][C@H]2CCCC[C@@H]2[NH2]3)[NH2][C@H]2CCCC[C@@H]2[NH2]1.O.[C@@H]12CCCC[C@H]1[NH2][Cr]13([NH2]2)([NH2][C@@H]2CCCC[C@H]2[NH2]3)[NH2][C@@H]2CCCC[C@H]2[NH2]1.[Cl-].[Cl-].O.[Cl-].[Cl-].[Cl-].O.[Cl-]
• Title of publication: Chiral Cr(iii) and Co(iii) complex cations as building blocks for ordered and disordered salts
• Authors of publication: Kalf, Irmgard; Calmuschi, Beatrice; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 91
• Pages of publication: 548
• a: 19.013 ± 0.002 Å
• b: 19.013 ± 0.002 Å
• c: 14.026 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5070.3 ± 1.6 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No