Information card for entry 1517636

Structure parameters

• Formula: C40 H52 Cu2 N4 O20 P4
• Calculated formula: C40 H52 Cu2 N4 O20 P4
• SMILES: [Cu]12([n]3cccc4c3c3[n]2cccc3cc4)([OH2])[O]=P(O)(O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])[O]=P(O)(O1)Cc1ccc(cc1)CP(=O)(O)[O-])Cc1ccc(cc1)CP(=O)([O-])O.O.O.O.O.O.O
• Title of publication: Metal-organophosphonate chemistry: Hydrothermal syntheses and structures of copper(II)-xylyldiphosphonates with organonitrogen coligands
• Authors of publication: Tiffany M. Smith; Jose Vargas; Diona Symester; Michael Tichenor; Charles J. O-Connor; Jon Zubieta
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 403
• Pages of publication: 63 - 77
• a: 7.291 ± 0.004 Å
• b: 11.546 ± 0.006 Å
• c: 13.795 ± 0.007 Å
• α: 99.645 ± 0.009°
• β: 93.331 ± 0.008°
• γ: 98.882 ± 0.008°
• Cell volume: 1126.9 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No