Information card for entry 8101814

Structure parameters

• Chemical name: aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato)copper(II)
• Formula: C22 H16 Cu N2 O5 S2
• Calculated formula: C22 H16 Cu N2 O5 S2
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1sccc1)(OC(=O)c1sccc1)[OH2]
• Title of publication: Crystal structure of aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato) copper(II), Cu(H~2~O)(C~12~H~8~N~2~)(C~4~H~3~SCOO)~2~
• Authors of publication: D.-M. Feng; H.-Y. He; H.-X. Jin; L.-G. Zhu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 429 - 430
• a: 8.4228 ± 0.0004 Å
• b: 19.7169 ± 0.0007 Å
• c: 12.4746 ± 0.0005 Å
• α: 90°
• β: 91.041 ± 0.002°
• γ: 90°
• Cell volume: 2071.33 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No