Information card for entry 7223223

Structure parameters

• Formula: C54 H44 Cl4 O4 P2 Sn2
• Calculated formula: C54 H44 Cl4 O4 P2 Sn2
• SMILES: c1([Sn](Cl)(Cl)(c2ccccc2)[O]=P(Oc2ccc(OP(=[O][Sn](c3ccccc3)(c3ccccc3)(Cl)Cl)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)ccccc1
• 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: 9.1485 ± 0.0005 Å
• b: 10.3271 ± 0.0006 Å
• c: 13.8774 ± 0.0008 Å
• α: 84.115 ± 0.004°
• β: 82.537 ± 0.004°
• γ: 81.294 ± 0.004°
• Cell volume: 1280.41 ± 0.13 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 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: 0.0307
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No