Information card for entry 7110944

Structure parameters

• Formula: C6 H13 N O4
• Calculated formula: C6 H13 N O4
• Title of publication: Breakdown of the hydrogen bond strength‒length analogy: a revision
• Authors of publication: Mascal, Mark; Marjo, Christopher E.; Blake, Alexander J.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1591
• a: 8.386 ± 0.002 Å
• b: 5.7 ± 0.002 Å
• c: 9.456 ± 0.002 Å
• α: 90°
• β: 103.81 ± 0.03°
• γ: 90°
• Cell volume: 438.9 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No