Information card for entry 8105609

Structure parameters

• Formula: C8 H11 N O7
• Calculated formula: C8 H11 N O7
• SMILES: O=C(O)CC(O)(C(=O)O)CC(=O)O.N#CC
• Title of publication: Crystal structure of citric acid–acetonitrile (1/1), C8H11NO7
• Authors of publication: Liu, Yang; Zheng, Xiao-Yuan; Qin, Liu-Lei; Zhu, Chun-Li; Liu, Zunqi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 255 - 256
• a: 5.5944 ± 0.0013 Å
• b: 10.402 ± 0.003 Å
• c: 10.666 ± 0.003 Å
• α: 110.297 ± 0.002°
• β: 101.342 ± 0.003°
• γ: 104.701 ± 0.002°
• Cell volume: 534.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No