Information card for entry 7226004

Structure parameters

• Common name: ZnP
• Chemical name: ZnP
• Formula: C84 H122 N4 O17 S Si2 Zn
• Calculated formula: C84 H122 N4 O17 S Si2 Zn
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]78)(n56)([n]34)[O]=S(C)C)c1cc(cc(c1)OCCOCCOCCOC)OCCOCCOCCOC)C#C[Si](C(C)C)(C(C)C)C(C)C)c1cc(cc(c1)OCCOCCOCCOC)OCCOCCOCCOC)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: π-Extended diketopyrrolopyrrole‒porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies
• Authors of publication: Alam, Md. M.; Bolze, F.; Daniel, C.; Flamigni, L.; Gourlaouen, C.; Heitz, V.; Jenni, S.; Schmitt, J.; Sour, A.; Ventura, B.
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2016
• a: 11.4105 ± 0.0003 Å
• b: 17.6824 ± 0.0004 Å
• c: 22.7971 ± 0.0006 Å
• α: 79.762 ± 0.002°
• β: 89.224 ± 0.002°
• γ: 74.592 ± 0.002°
• Cell volume: 4361 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No