Information card for entry 2207326

Structure parameters

• Chemical name: [hydrogen N-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II) trihydrate
• Formula: C17 H22 Cu N3 O10 P
• Calculated formula: C17 H22 Cu N3 O10 P
• SMILES: [Cu]1234([N](CP(=O)(O1)O)(CC(=O)O2)CC(=[O]3)O)[n]1c2c3[n]4cccc3ccc2ccc1.O.O.O
• Title of publication: [Hydrogen <i>N</i>-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II) trihydrate: a low-temperature redetermination
• Authors of publication: Almeida Paz, Filipe A.; Shi, Fa-Nian; Trindade, Tito; Klinowski, Jacek; Rocha, João
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2247 - m2250
• a: 7.5714 ± 0.0015 Å
• b: 10.696 ± 0.002 Å
• c: 13.047 ± 0.003 Å
• α: 81.98 ± 0.03°
• β: 85.04 ± 0.03°
• γ: 78.4 ± 0.03°
• Cell volume: 1023 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes