Information card for entry 4511533

Structure parameters

• Formula: C12 H9 Br3 N O2 Sn
• Calculated formula: C14 H12 Br3 N3 O Sn
• SMILES: [Sn]12(Br)(Br)(Br)Oc3c([N]2=Cc2[n]1cccc2)cccc3.N#CC
• Title of publication: Subtle C‒H···Hal (Hal = Cl, Br) Bonding as Predominant Synthon in the Assembly of Supramolecular Architectures Based on Luminescent Tin(IV) Complexes. Crystallography, Hirshfeld Surfaces, DFT Calculations, and Fluorescence
• Authors of publication: Guzmán-Percástegui, Edmundo; Alvarado-Rodríguez, José G.; Cruz-Borbolla, Julián; Andrade-López, Noemí; Vázquez-García, Rosa A.; Nava-Galindo, Rigo N.; Pandiyan, Thangarasu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3742
• a: 8.5178 ± 0.0003 Å
• b: 20.4772 ± 0.0007 Å
• c: 10.4144 ± 0.0004 Å
• α: 90°
• β: 93.75 ± 0.003°
• γ: 90°
• Cell volume: 1812.6 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No