Information card for entry 7242089

Structure parameters

• Chemical name: Vanillin
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• Title of publication: Nucleation control and separation of vanillin polymorphs I and II through the swift cooling crystallization process
• Authors of publication: Sundareswaran, Supriya; Karuppannan, Srinivasan
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1634 - 1642
• a: 14.0276 ± 0.0008 Å
• b: 7.865 ± 0.0004 Å
• c: 14.9871 ± 0.0008 Å
• α: 90°
• β: 115.475 ± 0.002°
• γ: 90°
• Cell volume: 1492.72 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No