Information card for entry 7039953

Structure parameters

• Formula: C10 H10 N2 O6 P2
• Calculated formula: C10 H10 N2 O6 P2
• SMILES: P(=O)([O-])(O)c1ccc(nc1)c1[nH+]cc(P(=O)(O)O)cc1
• Title of publication: Functionalized phosphonates as building units for multi-dimensional homo- and heterometallic 3d-4f inorganic-organic hybrid-materials.
• Authors of publication: Köhler, C; Rentschler, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12854 - 12861
• a: 13.6133 ± 0.0009 Å
• b: 13.0066 ± 0.0008 Å
• c: 14.3436 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No