Information card for entry 7225197

Structure parameters

• Formula: C10 H9 Br O3
• Calculated formula: C10 H9 Br O3
• SMILES: Brc1cc(c(OC)cc1)/C=C/C(=O)O
• Title of publication: Solid-state photochemistry of cis-cinnamic acids: a competition between [2 + 2] addition and cis‒trans isomerization
• Authors of publication: Veerakanellore, Giri Babu; Captain, Burjor; Ramamurthy, V.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4708
• a: 18.77 ± 0.002 Å
• b: 4.742 ± 0.0005 Å
• c: 23.122 ± 0.003 Å
• α: 90°
• β: 90.86 ± 0.001°
• γ: 90°
• Cell volume: 2057.8 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No