Information card for entry 2217204

Structure parameters

• Chemical name: 4-Hydroxybenzaldehyde
• Formula: C7 H6 O2
• Calculated formula: C7 H6 O2
• SMILES: Oc1ccc(cc1)C=O
• Title of publication: Redetermination of 4-hydroxybenzaldehyde
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Swamy, M.T.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o187 - o187
• a: 6.6992 ± 0.0008 Å
• b: 13.555 ± 0.0012 Å
• c: 7.1441 ± 0.0011 Å
• α: 90°
• β: 112.871 ± 0.016°
• γ: 90°
• Cell volume: 597.74 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes