Information card for entry 4073396

Structure parameters

• Formula: C18 H28 Cl2 O5 Sn
• Calculated formula: C18 H28 Cl2 O5 Sn
• SMILES: [Sn]12(Cl)(Cl)([O]3CC(C2)C[O]1CCOCCOCCOCC3)c1ccccc1
• Title of publication: Ph(3-n)XnSnCH2-16-crown-5 (X = F, Cl, Br, I, SCN;n= 1, 2): Intramolecular O →Sn Coordination versus Ditopic Complexation of Sodium Thiocyanate†
• Authors of publication: Reeske, Gregor; Schürmann, Markus; Costisella, Burkhard; Jurkschat, Klaus
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 4170
• a: 8.952 ± 0.0001 Å
• b: 12.8877 ± 0.0002 Å
• c: 18.7612 ± 0.0003 Å
• α: 90°
• β: 102.877 ± 0.0006°
• γ: 90°
• Cell volume: 2110.06 ± 0.05 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0317
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No