Information card for entry 4339471

Structure parameters

• Formula: C18 H27 F2 Li N2 O6 S
• Calculated formula: C18 H27 F2 Li N2 O6 S
• SMILES: [S-]C#N.Fc1cc(C[N]23CC[O]4CC[O]5CCOCC[O](CC2)[Li]345[OH2])cc(F)c1O
• Title of publication: Polymer-like structures of LiSCN, NaSCN, KSCN, RbSCN, and CsSCN complexes with an armed monoaza-15-crown-5 ether bearing a 3',5'-difluoro-4'-hydroxybenzyl group.
• Authors of publication: Habata, Yoichi; Okazaki, Chizuko; Ogura, Kinuko; Akabori, Sadatoshi; Zhang, Xian X.; Bradshaw, Jerald S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8264 - 8270
• a: 8.587 ± 0.005 Å
• b: 15.613 ± 0.007 Å
• c: 16.838 ± 0.004 Å
• α: 90°
• β: 99.42 ± 0.03°
• γ: 90°
• Cell volume: 2227 ± 1.7 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No