Information card for entry 1516953

Structure parameters

• Formula: C90 H76 Cl4 N4 O16 P4 S8 Sn2
• Calculated formula: C90 H76 Cl4 N4 O16 P4 S8 Sn2
• SMILES: [Sn]1(SP(=S)(OCCN2C(=O)c3ccc4c5c(C(=O)N(CCOP(S[Sn](SP(=S)(OCCN6C(=O)c7ccc8c9c(C(=O)N(CCOP(S1)(=S)c1ccc(OC)cc1)C8=O)ccc(c79)C6=O)c1ccc(OC)cc1)(c1ccccc1)c1ccccc1)(=S)c1ccc(OC)cc1)C4=O)ccc(c35)C2=O)c1ccc(OC)cc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Metal complexes of ditopic dithiophosphonate ligands built on a naphthalenediimide core
• Authors of publication: Radu F. Semeniuc; Robert R. Baum; Jedidiah J. Veach; Kraig A. Wheeler; Perry J. Pellechia
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 228 - 238
• a: 10.9684 ± 0.0002 Å
• b: 12.3642 ± 0.0002 Å
• c: 17.6112 ± 0.0003 Å
• α: 87.54 ± 0.001°
• β: 88.133 ± 0.001°
• γ: 71.074 ± 0.001°
• Cell volume: 2256.71 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No