Information card for entry 7064103

Structure parameters

• Formula: C26 H14 Br2
• Calculated formula: C26 H14 Br2
• Title of publication: Study of Halogen Substitution Effects on the Structural and Electronic Properties of Overcrowded Alkene Rotors
• Authors of publication: Maliha, Sunjida Reza; Data, Saptarshi; Badiganti, Jahnavi; Rajamoni, Jagan; Szatkowski, Lukasz; Xu, Jinjia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• a: 23.3178 ± 0.0011 Å
• b: 7.8643 ± 0.0003 Å
• c: 22.1414 ± 0.0009 Å
• α: 90°
• β: 113.716 ± 0.003°
• γ: 90°
• Cell volume: 3717.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.2157
• Residual factor for significantly intense reflections: 0.1656
• Weighted residual factors for significantly intense reflections: 0.425
• Weighted residual factors for all reflections included in the refinement: 0.4544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No