Information card for entry 7124412

Structure parameters

• Formula: C54 H37 Cl N2
• Calculated formula: C54 H37 Cl N2
• 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: 5.4413 ± 0.0001 Å
• b: 14.0103 ± 0.0003 Å
• c: 15.0265 ± 0.0003 Å
• α: 114.802 ± 0.001°
• β: 90.263 ± 0.002°
• γ: 101.034 ± 0.002°
• Cell volume: 1016.01 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No