Information card for entry 7124980

Structure parameters

• Formula: C8 H8 N2 O4
• 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: 4.7242 ± 0.0012 Å
• b: 12.369 ± 0.003 Å
• c: 13.831 ± 0.003 Å
• α: 90°
• β: 82.466 ± 0.008°
• γ: 90°
• Cell volume: 801.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1789
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No