Information card for entry 1550769

Structure parameters

• Formula: C30 H18 Br2 N2
• Calculated formula: C30 H18 Br2 N2
• SMILES: Brc1ccc2n(c3ccccc3c2c1)c1ccc(n2c3ccccc3c3cc(Br)ccc23)cc1
• Title of publication: Origin of the isotropic motion in crystalline molecular rotors with carbazole stators
• Authors of publication: Colin-Molina, Abraham; Jellen, Marcus J.; García-Quezada, Eduardo; Cifuentes-Quintal, Miguel Eduardo; Murillo, Fernando; Barroso, Jorge; Pérez-Estrada, Salvador; Toscano, Rubén A.; Merino, Gabriel; Rodríguez-Molina, Braulio
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.1353 ± 0.0005 Å
• b: 13.5027 ± 0.0007 Å
• c: 8.277 ± 0.0004 Å
• α: 90°
• β: 109.689 ± 0.001°
• γ: 90°
• Cell volume: 1171.74 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No