Information card for entry 7150095

Structure parameters

• Formula: C18 H27 N5 O3
• Calculated formula: C18 H27 N5 O3
• SMILES: O1CCN2CCOCCN(CCOCC1)Cc1c(N=N#N)c(ccc1)C2
• 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: 8.324 ± 0.004 Å
• b: 17.781 ± 0.009 Å
• c: 13.033 ± 0.005 Å
• α: 90°
• β: 103.797 ± 0.013°
• γ: 90°
• Cell volume: 1873.3 ± 1.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No