Information card for entry 4337811

Structure parameters

• Formula: C36 H60 N3 O21 P6 Pr
• Calculated formula: C36 H60 N3 O21 P6 Pr
• SMILES: [Pr]123([O]=P4(OCC(C)(CO4)C)C(=P4(OCC(CO4)(C)C)O2)C#N)([O]=P2(C(=P4(O1)OCC(CO4)(C)C)C#N)OCC(CO2)(C)C)([O]=P1(C(=P2(O3)OCC(CO2)(C)C)C#N)OCC(CO1)(C)C)([OH2])[OH2].O
• Title of publication: Cyanomethylene-bis(phosphonate)-Based Lanthanide Complexes: Structural, Photophysical, and Magnetic Investigations.
• Authors of publication: Maxim, Catalin; Branzea, Diana G.; Tiseanu, Carmen; Rouzières, Mathieu; Clérac, Rodolphe; Andruh, Marius; Avarvari, Narcis
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2708 - 2717
• a: 12.1705 ± 0.0008 Å
• b: 16.5077 ± 0.0012 Å
• c: 26.6601 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5356.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No