Information card for entry 7111997

Structure parameters

• Common name: 1
• Chemical name: (Et4N)2[(triphosRe(CN)3)2(La(NO3)3)3].4CH3CN
• Formula: C108 H124 La3 N19 O27 P6 Re2
• Calculated formula: C108 H124 La3 N19 O27 P6 Re2
• SMILES: C1#[N][La]234567([O]8N(=[O]6)=[O][La]69%10%11%128([N]#C[Re]8%131(C#[N][La]1%14%15%16([O]3N(=[O]4)=[O]%16)([N]#C[Re]34(C#[N]6)(C#[N]5)[P](c5ccccc5)(c5ccccc5)CC(C)(C[P]4(c4ccccc4)c4ccccc4)C[P]3(c3ccccc3)c3ccccc3)([O]9N(=[O]1)=[O]%10)(ON(=[O]%14)=O)ON(=[O]%15)=O)[P](c1ccccc1)(CC(C)(C[P]%13(c1ccccc1)c1ccccc1)C[P]8(c1ccccc1)c1ccccc1)c1ccccc1)(ON(=[O]%11)=O)ON(=[O]%12)=O)(ON(=[O]2)=O)ON(=[O]7)=O.[N+](CC)(CC)(CC)CC.C(#N)C.[N+](CC)(CC)(CC)CC.C(#N)C
• Title of publication: Trigonal bipyramidal 5d-4f molecules with SMM behavior
• Authors of publication: Mohamed R. Saber; Kim R. Dunbar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2177
• a: 36.17 ± 0.007 Å
• b: 13.788 ± 0.003 Å
• c: 26.153 ± 0.005 Å
• α: 90°
• β: 103.07 ± 0.03°
• γ: 90°
• Cell volume: 12705 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No