Information card for entry 1550770

Structure parameters

• Formula: C30 H18 Br2 N2
• Calculated formula: C30 H18 Br2 N2
• SMILES: Brc1ccc2c(c1)c1cc(Br)ccc1n2c1ccc(cc1)n1c2c(c3ccccc13)cccc2
• 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: 7.0412 ± 0.0007 Å
• b: 22.373 ± 0.002 Å
• c: 29.798 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4694.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No