Information card for entry 7004473

Structure parameters

• Common name: metal phosphonate
• Formula: C84 H88 Ce2 N2 O22 P4
• Calculated formula: C84 H88 Ce2 N2 O22 P4
• SMILES: O1P(OCC)(C(c2ccccc2)(c2ccccc2)c2ccccc2)=[O][Ce]234(OP(=O)(C(c5ccccc5)(c5ccccc5)c5ccccc5)OCC)(OP(=[O][Ce]51([OH2])(OP(=O)(C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC)([O]2N(=[O]5)=O)([O]3N(=[O]4)=O)[OH2])(OCC)C(c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])[OH2]
• Title of publication: First example of a molecular Ce(iii) phosphonate: synthesis, structural characterization and catalytic activity of [Ce2{Ph3CPO2(OEt)}4(NO3)2(H2O)4], structural diversity of Ph3CPO3H2
• Authors of publication: Chandrasekhar, Vadapalli; Sasikumar, Palani
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 6475 - 6480
• a: 11.7466 ± 0.0012 Å
• b: 13.8798 ± 0.0014 Å
• c: 15.5788 ± 0.0016 Å
• α: 64.601 ± 0.017°
• β: 68.103 ± 0.016°
• γ: 89.089 ± 0.018°
• Cell volume: 2097.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No