Information card for entry 7220499

Structure parameters

• Chemical name: Vanillin
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O(c1c(O)ccc(c1)C=O)C
• Title of publication: Polymorphism of vanillin revisited: the discovery and selective crystallization of a rare crystal structure
• Authors of publication: Kavuru, Padmini; Grebinoski, Stephanie J.; Patel, Mitulkumar A.; Wojtas, Lukasz; Chadwick, Keith
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1118
• a: 16.3977 ± 0.0007 Å
• b: 3.8099 ± 0.0001 Å
• c: 45.645 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2851.61 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No