Information card for entry 7232027

Structure parameters

• Formula: C13 H12 Br N O3
• Calculated formula: C13 H12 Br N O3
• Title of publication: Bromine‒bromine interactions enhanced plasticity for the bending of a single crystal without affecting fluorescent properties
• Authors of publication: Paikar, Arpita; Podder, Debasish; Chowdhury, Srayoshi Roy; Sasmal, Supriya; Haldar, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 589
• a: 11.557 ± 0.0004 Å
• b: 4.03422 ± 0.00016 Å
• c: 27.4354 ± 0.0015 Å
• α: 90°
• β: 95.906 ± 0.004°
• γ: 90°
• Cell volume: 1272.34 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No