Information card for entry 7246743

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• Title of publication: On the pairwise cocrystallization of racemic compounds
• Authors of publication: Zhou, Fuli; Body, Carole; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 3060 - 3065
• a: 8.4198 ± 0.0011 Å
• b: 5.8428 ± 0.0007 Å
• c: 8.6049 ± 0.0009 Å
• α: 90°
• β: 91.92 ± 0.011°
• γ: 90°
• Cell volume: 423.08 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No