Information card for entry 7241983

Structure parameters

• Formula: C9 H10 Br0.5 Cl0.5 N O2
• Calculated formula: C9.056 H10 Br0.5 Cl0.5 N O2
• Title of publication: The impact of solid solution composition on kinetics and mechanism of [2 + 2] photodimerization of cinnamic acid derivatives
• Authors of publication: Pandolfi, Lorenzo; Giunchi, Andrea; Salzillo, Tommaso; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta; Grepioni, Fabrizia; D'Agostino, Simone
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 1352 - 1359
• a: 5.8044 ± 0.0007 Å
• b: 8.6743 ± 0.0012 Å
• c: 18.561 ± 0.003 Å
• α: 90°
• β: 91.675 ± 0.012°
• γ: 90°
• Cell volume: 934.1 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No