Information card for entry 1100772

Structure parameters

• Formula: C18 H33 Gd N3 O18 P3
• Calculated formula: C18 H33 Gd N3 O18 P3
• SMILES: [Gd]12([O]=P([C@@H](c3ccncc3)O)(O[Gd]34(OP([C@@H](c5ccncc5)O)(=[O]1)O)(OP([C@@H](c1ccncc1)O)(=[O]2)O)[O]=P([C@H](c1ccncc1)O)(O[Gd]12([O]=P([C@@H](c5ccncc5)O)(O[Gd](OP([C@@H](c5ccncc5)O)(=[O]1)O)OP([C@@H](c1ccncc1)O)(=[O]2)O)O)(OP([C@H](c1ccncc1)O)(=[O]3)O)OP([C@H](c1ccncc1)O)(=[O]4)O)O)O)(OP(=O)([C@H](c1ccncc1)O)O)(OP(=O)([C@H](c1ccncc1)O)O)OP(=O)([C@H](c1ccncc1)O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Three-, Two-, and One-Dimensional Metal Phosphonates Based on [Hydroxy(4-pyridyl)methyl]phosphonate: M{(4-C5H4N)CH(OH)PO3}(H2O) (M = Ni, Cd) and Gd{(4-C5H4N)CH(OH)P(OH)O2}3.6H2O
• Authors of publication: Deng-Ke Cao; Yi-Zhi Li; You Song; Li-Min Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3599 - 3604
• a: 22.2714 ± 0.0016 Å
• b: 22.2714 ± 0.0016 Å
• c: 9.8838 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4245.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No