Information card for entry 7029226

Structure parameters

• Formula: C48 H66 N4 O5 S3 Zn
• Calculated formula: C48 H66 N4 O5 S3 Zn
• SMILES: c12c(cc(cc1C=[N]1c3cc4c(cc3[N]3=Cc5cc(cc(c5O[Zn]13(O2)[O]=S(C)C)C(C)(C)C)C(C)(C)C)nc1c(cccc1)n4)C(C)(C)C)C(C)(C)C.O=S(C)C.O=S(C)C
• Title of publication: Spectroscopic properties of Zn(salphenazine) complexes and their application in small molecule organic solar cells.
• Authors of publication: Salassa, Giovanni; Ryan, James W.; Escudero-Adán, Eduardo C; Kleij, Arjan W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 210 - 221
• a: 9.8772 ± 0.0005 Å
• b: 13.4186 ± 0.0006 Å
• c: 19.0545 ± 0.0008 Å
• α: 85.82 ± 0.002°
• β: 75.934 ± 0.002°
• γ: 85.146 ± 0.002°
• Cell volume: 2437.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No