Information card for entry 4339473

Structure parameters

• Formula: C18 H25 F2 K N2 O5 S
• Calculated formula: C18 H25 F2 K N2 O5 S
• SMILES: [K]1234[O]5CC[N]4(CC[O]3CC[O]2CC[O]1CC5)Cc1cc(F)c(O)c(F)c1.[S-]C#N
• 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: 8.5644 ± 0.0019 Å
• b: 16.354 ± 0.002 Å
• c: 15.51 ± 0.002 Å
• α: 90°
• β: 93.811 ± 0.017°
• γ: 90°
• Cell volume: 2167.6 ± 0.6 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: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No