Information card for entry 7150092

Structure parameters

• Formula: C20 H31 Br K N5 O4
• Calculated formula: C20 H31 Br K N5 O4
• SMILES: [Br-].[K]123456[O]7CC[N]82CC[O]3CC[O]4CC[N]5(CC[O]6CC7)Cc3c([N]1=N#N)c(ccc3)C8
• Title of publication: Azidocryptands-synthesis, structure, and complexation properties.
• Authors of publication: Tönshoff, Christina; Merz, Klaus; Bucher, Götz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 303 - 308
• a: 10.7 ± 0.04 Å
• b: 13.81 ± 0.05 Å
• c: 15.55 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2298 ± 15 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No