Information card for entry 7216290

Structure parameters

• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• Title of publication: Molecular tectonics: design of enantiomerically pure single-stranded helical H-bonded molecular networks
• Authors of publication: Grosshans, Philippe; Jouaiti, Abdelaziz; Bulach, V�ronique; Planeix, Jean-Marc; Hosseini, Mir Wais; Nicoud, Jean-Fran�ois
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 73
• Pages of publication: 414
• a: 6.3603 ± 0.0001 Å
• b: 7.8252 ± 0.0002 Å
• c: 23.533 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1171.25 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No