Information card for entry 7131129

Structure parameters

• Chemical name: Isosorbide mononitrate
• Formula: C6 H9 N O6
• Calculated formula: C6 H9 N O6
• SMILES: O1C[C@H](O)[C@H]2OC[C@@H](ON(=O)=O)[C@@H]12
• Title of publication: Structural origins of two-dimensional elastic bending in a nonaromatic organic molecular crystal.
• Authors of publication: Lin, Jiawei; Cao, Yuechao; Liu, Yanbo; Li, Maolin; Chen, Yifu; Zhou, Jianmin; Wu, Songgu; Gong, Junbo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 619 - 622
• a: 15.86558 ± 0.00018 Å
• b: 15.86558 ± 0.00018 Å
• c: 6.49312 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.43 ± 0.04 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No