Information card for entry 2218994

Structure parameters

• Chemical name: aqua(2,9-dimethyl-1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')bis(formato-κO)copper(II)
• Formula: C16 H16 Cu N2 O5
• Calculated formula: C16 H16 Cu N2 O5
• SMILES: [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)(OC=O)(OC=O)[OH2]
• Title of publication: A second polymorph of aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(formato-κ<i>O</i>)copper(II)
• Authors of publication: Lin, Jian-Li; Xu, Wei; Xie, Hong-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1062
• a: 10.669 ± 0.002 Å
• b: 7.7677 ± 0.0016 Å
• c: 19.338 ± 0.004 Å
• α: 90°
• β: 94.22 ± 0.03°
• γ: 90°
• Cell volume: 1598.3 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes