Information card for entry 1517635

Structure parameters

• Formula: C36 H38 Cu2 N6 O12 P4
• Calculated formula: C36 H38 Cu2 N6 O12 P4
• SMILES: [Cu]12(OP(=[O][Cu]3(OP(=[O]1)(O)Cc1cccc(c1)CP(=O)([O-])O)[n]1ccccc1Nc1[n]3cccc1)(O)Cc1cccc(c1)CP(=O)(O)[O-])[n]1ccccc1Nc1[n]2cccc1
• 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: 9.722 ± 0.004 Å
• b: 10.629 ± 0.004 Å
• c: 10.723 ± 0.004 Å
• α: 68.927 ± 0.006°
• β: 67.969 ± 0.006°
• γ: 75.033 ± 0.006°
• Cell volume: 948.7 ± 0.6 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: 0.0329
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No