Information card for entry 2225921

Structure parameters

• Chemical name: Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(DL-threoninato- κ^2^<i>N</i>,<i>O</i>^1^)copper(II) chloride dihydrate
• Formula: C16 H22 Cl Cu N3 O6
• Calculated formula: C16 H22 Cl Cu N3 O6
• SMILES: [Cu]12([n]3cccc4ccc5c([n]1ccc5)c34)([OH2])OC(=O)[C@H]([NH2]2)[C@@H](O)C.[Cl-].O.O.[Cu]12([n]3cccc4ccc5c([n]1ccc5)c34)([OH2])OC(=O)[C@@H]([NH2]2)[C@H](O)C.[Cl-].O.O
• Title of publication: Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(<small>DL</small>-threoninato-κ^2^<i>N</i>,<i>O</i>^1^)copper(II) chloride dihydrate
• Authors of publication: Tan, Yi-Han; Teoh, Siang-Guan; Sek, Kei-Lin; Loh, Wan-Sin; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m595 - m596
• a: 7.1972 ± 0.0001 Å
• b: 11.9785 ± 0.0002 Å
• c: 12.2915 ± 0.0002 Å
• α: 65.664 ± 0.001°
• β: 78.079 ± 0.001°
• γ: 81.345 ± 0.001°
• Cell volume: 942.15 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes