Information card for entry 7124986

Structure parameters

• Formula: C8 H10 N2 O5
• Calculated formula: C8 H10 N2 O5
• 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: 4.5426 ± 0.0019 Å
• b: 10.729 ± 0.005 Å
• c: 18.692 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 911 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No