Information card for entry 7219532

Structure parameters

• Formula: C64 H58 Cl2 N2 O2 P2 Sn2
• Calculated formula: C64 H58 Cl2 N2 O2 P2 Sn2
• SMILES: c1(ccccc1)[Sn]([O]=P(N1CCN(P(=[O][Sn](c2ccccc2)(c2ccccc2)(c2ccccc2)Cl)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1)(c1ccccc1)(Cl)c1ccccc1
• Title of publication: Triphenyltin(iv) adducts of diphosphoryl ligands: structural, electronic and energy aspects from X-ray crystallography and theoretical calculations
• Authors of publication: Gholivand, K.; Gholami, A.; Ebrahimi, A. A. V.; Abolghasemi, S. T.; Esrafili, M. D.; Fadaei, F. T.; Schenk, K. J.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 17482
• a: 10.5009 ± 0.0004 Å
• b: 11.9976 ± 0.0005 Å
• c: 12.6149 ± 0.0005 Å
• α: 65.763 ± 0.001°
• β: 83.328 ± 0.001°
• γ: 74.313 ± 0.001°
• Cell volume: 1395.2 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No