Information card for entry 7223224

Structure parameters

• Formula: C66 H54 Cl2 O4 P2 Sn2
• Calculated formula: C66 H54 Cl2 O4 P2 Sn2
• SMILES: c1(ccccc1)[Sn](c1ccccc1)([O]=P(Oc1ccc(OP(=[O][Sn](c2ccccc2)(c2ccccc2)(c2ccccc2)Cl)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1)(Cl)c1ccccc1
• Title of publication: Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: Insights from X-rays and DFT
• Authors of publication: Gholivand, Khodayar; Gholami, Akram; Schenk, Kurt; Esrafili, Mehdi; Farshadfar, Kaveh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.1301 ± 0.0003 Å
• b: 11.5145 ± 0.0003 Å
• c: 14.8677 ± 0.0004 Å
• α: 85.972 ± 0.001°
• β: 81.812 ± 0.001°
• γ: 69.893 ± 0.001°
• Cell volume: 1452.41 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0201
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No