Information card for entry 7213590

Structure parameters

• Formula: C3 H3 Br O2
• Calculated formula: C3 H3 Br O2
• SMILES: C(=O)/C(=C/O)Br
• 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: 6.309 ± 0.0006 Å
• b: 10.7274 ± 0.0009 Å
• c: 6.3907 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 432.52 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No