Information card for entry 4517110

Structure parameters

• Formula: C14 H10 Cl N O2
• Calculated formula: C14 H10 Cl N O2
• Title of publication: Orientational Disorder of (trans)-4-Chloro-4′-nitrostilbene: A Detailed Analysis by Single Crystal X-ray Diffraction
• Authors of publication: Behrnd, Norwid-Rasmus; Labat, Gaël; Venugopalan, Paloth; Hulliger, Jürg; Bürgi, Hans-Beat
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 52
• a: 3.91134 ± 0.00007 Å
• b: 12.9311 ± 0.0002 Å
• c: 12.1805 ± 0.0002 Å
• α: 90°
• β: 93.2477 ± 0.0017°
• γ: 90°
• Cell volume: 615.075 ± 0.018 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1 (a,b,c-1/4)
• Hall space group symbol: P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No