Information card for entry 7223221

Structure parameters

• Formula: C30 H24 O4 P2
• Calculated formula: C30 H24 O4 P2
• SMILES: c1(ccc(cc1)OP(=O)(c1ccccc1)c1ccccc1)OP(=O)(c1ccccc1)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: 7.3668 ± 0.0008 Å
• b: 8.7106 ± 0.0009 Å
• c: 9.7905 ± 0.001 Å
• α: 91.328 ± 0.002°
• β: 92.013 ± 0.002°
• γ: 96.6198 ± 0.0019°
• Cell volume: 623.44 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No