Information card for entry 8101838

Structure parameters

• Chemical name: aqua-(2,9-dimethyl-1,10-phenanthroline-N,N')diformato-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: Crystal structure of aqua-(2,9-dimethyl-1,10-phenanthroline-N,N')- diformato-copper(II), Cu(C~14~H~12~N~2~)(H~2~O)(HCOO)~2~
• Authors of publication: Pan, J.-G.; Lin, J.-L.; Zheng, Y.-Q.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 495 - 496
• a: 7.68 ± 0.0015 Å
• b: 14.873 ± 0.003 Å
• c: 14.011 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No