Information card for entry 7101677

Structure parameters

• Formula: C47 H90 K N13 O11 S
• Calculated formula: C47 H90 K N13 O11 S
• SMILES: [K]1234567[O]=[N]8C(=N(=O)C(C8(C)C)(C)C)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC4[N](=[O]3)C(C(N=4=O)(C)C)(C)C)CC3[N](=[O]2)C(C(N=3=O)(C)C)(C)C)CC2[N](=[O]1)C(C(N=2=O)(C)C)(C)C.[S-]C#N.OCC.OCC.OCC
• Title of publication: Magnetic exchange coupling tunable by means of selective cation binding into poly(radical-armed) azacrowns.
• Authors of publication: Igarashi, Kazuki; Nogami, Takashi; Ishida, Takayuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 5
• Pages of publication: 501 - 503
• a: 20.047 ± 0.0008 Å
• b: 13.5737 ± 0.0005 Å
• c: 22.9917 ± 0.0008 Å
• α: 90°
• β: 109.223 ± 0.0015°
• γ: 90°
• Cell volume: 5907.5 ± 0.4 ų
• Cell temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No