Information card for entry 7219528

Structure parameters

• Chemical name: Mu-(1,4-phenylene tetraphenyl diphosphate) Bis(chlorotriphenyl tin(IV))
• Formula: C66 H54 Cl2 O8 P2 Sn2
• Calculated formula: C66 H54 Cl2 O8 P2 Sn2
• SMILES: c1(ccccc1)OP(=O)(Oc1ccccc1)Oc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.c1(ccccc1)[Sn](c1ccccc1)(c1ccccc1)Cl.c1(ccccc1)[Sn](c1ccccc1)(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: 16.9373 ± 0.0007 Å
• b: 9.79356 ± 0.00024 Å
• c: 18.195 ± 0.0007 Å
• α: 90°
• β: 105.673 ± 0.003°
• γ: 90°
• Cell volume: 2905.91 ± 0.18 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No