Information card for entry 1516954

Structure parameters

• Formula: C50 H48 Cl4 N2 O10 P2 S4 Sn
• Calculated formula: C50 H48 Cl4 N2 O10 P2 S4 Sn
• SMILES: [Sn]1(SP(=S)(OCCOCCN2C(=O)c3c4c(C2=O)ccc2c4c(cc3)C(=O)N(C2=O)CCOCCOP(S1)(=S)c1ccc(OC)cc1)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: 12.3562 ± 0.0003 Å
• b: 13.0479 ± 0.0002 Å
• c: 18.2453 ± 0.0004 Å
• α: 91.405 ± 0.001°
• β: 105.836 ± 0.001°
• γ: 105.259 ± 0.001°
• Cell volume: 2715.4 ± 0.1 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: 0.0465
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No