Information card for entry 7206163

Structure parameters

• Formula: C3 H4 O
• Calculated formula: C3 H4 O
• SMILES: O=CC=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: 7.134 ± 0.008 Å
• b: 9.694 ± 0.011 Å
• c: 9.93 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 686.7 ± 1.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No