Information card for entry 2016201

Structure parameters

• Chemical name: Tetraaqua(18-crown-6)neodymium(III) hexacyanoferrate(III) dihydrate
• Formula: C18 H36 Fe N6 Nd O12
• Calculated formula: C18 H36 Fe N6 Nd O12
• SMILES: C1C[O]2CC[O]3[Nd]4562([O]1CC[O]4CC[O]5CC[O]6CC3)([OH2])([OH2])([OH2])[OH2].C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O
• Title of publication: Hydrated hexacyanometallate(III) salts of triaqua(18-crown-6)lanthanoid(III) and tetraaqua(18-crown-6)lanthanoid(III) cations containing nine- and ten-coordinate lanthanoids
• Authors of publication: Misra, Phalguni; Koner, Rajesh; Nayak, Malabika; Mohanta, Sasankasekhar; Low, John N.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m440 - m444
• a: 19.9552 ± 0.0006 Å
• b: 11.5063 ± 0.0002 Å
• c: 13.9706 ± 0.0003 Å
• α: 90°
• β: 113.419 ± 0.0011°
• γ: 90°
• Cell volume: 2943.55 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0433
• 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: No
• Has Fobs: Yes