Information card for entry 7038139

Structure parameters

• Formula: C48 H96 I5 N2 Nd3 O12 S4
• Calculated formula: C48 H96 I5 N2 Nd3 O12 S4
• SMILES: [Nd]1(I)(I)([S]2[Nd]34([S]5[S]4[Nd]5(I)([O]4CCCC4)([O]4CCCC4)([O]4CCCC4)([O]4CCCC4)[N]3=S=[N]12)(I)(I)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Ln3I5(S2N2)(S2)(THF)10- a new type of molecular compounds.
• Authors of publication: Fagin, A. A.; Fukin, G. K.; Cherkasov, A. V.; Shestakov, A. F.; Pushkarev, A. P.; Balashova, T. V.; Maleev, A. A.; Bochkarev, M. N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4558 - 4562
• a: 12.3928 ± 0.0013 Å
• b: 43.389 ± 0.005 Å
• c: 12.6838 ± 0.0013 Å
• α: 90°
• β: 90.013 ± 0.002°
• γ: 90°
• Cell volume: 6820.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No