Information card for entry 1550768

Structure parameters

• Formula: C30 H18 Br2 N2
• Calculated formula: C30 H18 Br2 N2
• SMILES: Brc1cc2n(c3ccc(n4c5ccccc5c5c4cccc5)cc3)c3cc(Br)ccc3c2cc1
• 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: 4.5701 ± 0.0002 Å
• b: 30.1408 ± 0.0016 Å
• c: 16.5121 ± 0.0008 Å
• α: 90°
• β: 92.41 ± 0.001°
• γ: 90°
• Cell volume: 2272.47 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No