Information card for entry 7057208

Structure parameters

• Formula: C14 H18.6 Cl Cu N3 Na O4.8 P2
• Calculated formula: C14 H17 Cl Cu N3 Na O4.8 P2
• SMILES: C([N]12Cc3cccc[n]3[Cu]23([n]2c(C1)cccc2)Cl)P(=O)(CP(=O)[O-])O3.O.[Na+]
• Title of publication: Complexes of phosphonate and phosphinate derivatives of dipicolylamine
• Authors of publication: Hlinová, Veronika; Jaroš, Adam; David, Tomáš; Císařová, Ivana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 7713
• a: 8.4334 ± 0.0003 Å
• b: 8.5412 ± 0.0004 Å
• c: 14.2914 ± 0.0006 Å
• α: 86.225 ± 0.002°
• β: 77.544 ± 0.002°
• γ: 73.399 ± 0.002°
• Cell volume: 963.29 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No