Information card for entry 7050358

Structure parameters

• Chemical name: Complex of 1,3,5-benzene-tris(methylenephosphonic acid).
• Formula: C21 H45 N9 O18 P6
• Calculated formula: C21 H45 N9 O18 P6
• Title of publication: Assembly of benzene-1,3,5-tris(methylenephosphonic acid) and guanidinium salt : Single crystal-X-ray characterisation and 31P solid state NMR investigations.
• Authors of publication: C.Fernandez; P.-A.Jaffres; V.Montouillout; J.Sopkova-de Oliveira Santos; D.Villemin
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• a: 8.0657 ± 0.0005 Å
• b: 9.7732 ± 0.0007 Å
• c: 23.754 ± 0.001 Å
• α: 84.167 ± 0.006°
• β: 90.429 ± 0.007°
• γ: 82.825 ± 0.007°
• Cell volume: 1847.81 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No