Information card for entry 7124411

Structure parameters

• Formula: C52 H40 N2 O
• Calculated formula: C52 H40 N2 O
• Title of publication: Triggering the Dynamics of a Carbazole-p-[phenylene-diethynyl]-xylene Rotor through a Mechanically Induced Phase Transition
• Authors of publication: Aguilar-Granda, Andrés; Colin-Molina, Abraham; Jellen, Marcus; Nuñez-Pineda, Alejandra; Cifuentes Quintal, Miguel Eduardo; Toscano, Rubén A.; Merino, Gabriel; Rodríguez-Molina, Braulio
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 32.439 ± 0.007 Å
• b: 5.764 ± 0.0012 Å
• c: 22.026 ± 0.005 Å
• α: 90°
• β: 111.054 ± 0.005°
• γ: 90°
• Cell volume: 3843.5 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No