Information card for entry 7115100

Structure parameters

• Formula: C30 H60 N2
• Calculated formula: C30 H60 N2
• SMILES: N12CCCCCCCCCCN(CCCCCCCCCC1)CCCCCCCCCC2
• Title of publication: Structure and polymorphism of the 10.10.10 Simmons and Park cryptand
• Authors of publication: Batsanov, Andrei S.; Blake, Alexander J.; Hext, Nicholas M.; Mascal, Mark
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 127
• a: 10.209 ± 0.001 Å
• b: 12.334 ± 0.001 Å
• c: 13.904 ± 0.001 Å
• α: 63.78 ± 0.01°
• β: 74.73 ± 0.01°
• γ: 70.54 ± 0.01°
• Cell volume: 1466.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.163
• Weighted residual factors for significantly intense reflections: 0.116
• Goodness-of-fit parameter for all reflections: 1.14
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No