Information card for entry 7219530

Structure parameters

• Formula: C68 H62 Cl2 N4 O4 P2 Sn2
• Calculated formula: C68 H62 Cl2 N4 O4 P2 Sn2
• SMILES: c1(ccccc1)[Sn](c1ccccc1)([O]=P(NCc1ccc(CNP(Nc2ccccc2)(=[O][Sn](c2ccccc2)(c2ccccc2)(c2ccccc2)Cl)Oc2ccccc2)cc1)(Nc1ccccc1)Oc1ccccc1)(c1ccccc1)Cl
• 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: 20.193 ± 0.003 Å
• b: 9.5523 ± 0.0016 Å
• c: 16.433 ± 0.003 Å
• α: 90°
• β: 104.235 ± 0.003°
• γ: 90°
• Cell volume: 3072.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No