Information card for entry 2236896

Structure parameters

• Chemical name: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) propane-1,3-diol monosolvate
• Formula: C27 H24 Cu N4 O6 S
• Calculated formula: C27 H24 Cu N4 O6 S
• SMILES: [Cu]12(OS(=O)(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.OCCCO
• Title of publication: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-<i>O</i>)copper(II) propane-1,3-diol monosolvate
• Authors of publication: Zhong, Kai-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1555
• a: 17.523 ± 0.004 Å
• b: 12.562 ± 0.003 Å
• c: 13.438 ± 0.003 Å
• α: 90°
• β: 123.44 ± 0.03°
• γ: 90°
• Cell volume: 2468.4 ± 1.3 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes