Information card for entry 7124984

Structure parameters

• Formula: C12.2 H11.5 N2.7 O5.4
• Calculated formula: C8 H8 N2 O4
• Title of publication: Trimeric cyclamers: solution aggregation and high Z' crystals based on guest structure and basicity.
• Authors of publication: Kennedy, Stuart R.; Miquelot, Adeline; Aguilar, Juan A.; Steed, Jonathan W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 79
• Pages of publication: 11846 - 11849
• a: 17.707 ± 0.003 Å
• b: 17.707 ± 0.003 Å
• c: 7.3732 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No