Information card for entry 7206161

Structure parameters

• Common name: formaldehyde
• Chemical name: formaldehyde
• Formula: C H2 O
• Calculated formula: C H2 O
• SMILES: O=C
• Title of publication: Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.
• Authors of publication: Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 14076 - 14091
• a: 8.7411 ± 0.001 Å
• b: 8.7411 ± 0.001 Å
• c: 4.474 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 341.84 ± 0.09 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No