Information card for entry 4511532

Structure parameters

• Formula: C12 H9 Cl3 N2 O Sn
• Calculated formula: C12 H9 Cl3 N2 O Sn
• SMILES: [Sn]12([N](=Cc3[n]2cccc3)c2ccccc2O1)(Cl)(Cl)Cl
• 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: 7.1208 ± 0.0009 Å
• b: 8.4113 ± 0.0011 Å
• c: 13.02 ± 0.002 Å
• α: 72.212 ± 0.012°
• β: 87.797 ± 0.011°
• γ: 74.341 ± 0.011°
• Cell volume: 714.17 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No