Information card for entry 7062683

Structure parameters

• Formula: C31 H21 N5 O4 Sn
• Calculated formula: C31 H21 N5 O4 Sn
• SMILES: [Sn]1234(OC(=O)c5[n]2c(ccc5)C(=O)O1)([N](=Nc1c3cccc1)c1ccccc1)[N](=Nc1c4cccc1)c1ccccc1
• Title of publication: Stabilization of unusual discrete diorganotin carboxylates using the intramolecular coordination approach: synthesis, structure, TD-DFT, and Hirshfeld surface analyses
• Authors of publication: Mishra, Abhishek; Chaudhary, Simran; Kamboj, Nisha; Lama, Prem; Majumder, Moumita; Metre, Ramesh K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 36
• Pages of publication: 17129 - 17141
• a: 12.485 ± 0.007 Å
• b: 15.878 ± 0.008 Å
• c: 14.951 ± 0.008 Å
• α: 90°
• β: 113.157 ± 0.006°
• γ: 90°
• Cell volume: 2725 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No