Information card for entry 7213591

Structure parameters

• Formula: C3 H3 Br O2
• Calculated formula: C3 H3 Br O2
• SMILES: C(=C(\C=O)Br)/O
• Title of publication: Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory
• Authors of publication: Deringer, Volker L.; Pan, Fangfang; George, Janine; Müller, Paul; Dronskowski, Richard; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 135
• a: 6.503 ± 0.013 Å
• b: 10.85 ± 0.02 Å
• c: 6.429 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 453.6 ± 1.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No