Information card for entry 4511536

Structure parameters

• Formula: C12 H9 Br3 N2 S Sn
• Calculated formula: C12 H9 Br3 N2 S Sn
• SMILES: [Sn]12(Br)(Br)(Br)Sc3c([N]2=Cc2[n]1cccc2)cccc3
• 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: 12.5299 ± 0.0008 Å
• b: 12.7797 ± 0.0007 Å
• c: 19.9032 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3187.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1358
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No