Information card for entry 4337819

Structure parameters

• Formula: C36 H60 Er N3 O27 P6
• Calculated formula: C36 H60 Er N3 O27 P6
• SMILES: C1(C#N)=P2(O[Er]34([OH2])([O]=P5(C(C#N)=P6(O4)OCC(CO6)(C)C)OCC(CO5)(C)C)([O]=P4(C(C#N)=P5(O3)OCC(CO5)(C)C)OCC(CO4)(C)C)[O]=P31OCC(CO3)(C)C)OCC(CO2)(C)C.O.O.O.O.O.O.O.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: 11.1375 ± 0.0008 Å
• b: 11.785 ± 0.0008 Å
• c: 22.8365 ± 0.0017 Å
• α: 90°
• β: 91.817 ± 0.009°
• γ: 90°
• Cell volume: 2995.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No