Information card for entry 7062682

Structure parameters

• Formula: C34 H29 Cl N4 O5 Sn
• Calculated formula: C34 H29 Cl N4 O5 Sn
• SMILES: [Sn]12(Cl)(OC(=[O]1)c1cc(OC)c(OC)c(OC)c1)([N](=Nc1c2cccc1)c1ccccc1)c1ccccc1/N=N/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: 8.0541 ± 0.0015 Å
• b: 17.145 ± 0.003 Å
• c: 23.719 ± 0.004 Å
• α: 90°
• β: 90.277 ± 0.003°
• γ: 90°
• Cell volume: 3275.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No