Information card for entry 4073391

Structure parameters

• Formula: C30 H38 O5 Sn
• Calculated formula: C30 H38 O5 Sn
• SMILES: [Sn](c1ccccc1)(c1ccccc1)(c1ccccc1)CC1COCCOCCOCCOCCOC1
• 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: 10.1916 ± 0.0001 Å
• b: 23.3846 ± 0.0003 Å
• c: 11.7911 ± 0.0001 Å
• α: 90°
• β: 90.5754 ± 0.0006°
• γ: 90°
• Cell volume: 2809.99 ± 0.05 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No