Information card for entry 2241737

Structure parameters

• Chemical name: Bis(3-iodophenoxy)(phthalocyanine)silicon
• Formula: C52 H42 N8 O2 Si
• Calculated formula: C52 H42 N8 O2 Si
• SMILES: c12c3=Nc4[n]5c(=Nc6n7[Si]85(n3c(=Nc3[n]8c(=Nc7c5c6cccc5)c5c3cccc5)c2cccc1)(Oc1ccccc1[C@@H](C)CC)Oc1ccccc1[C@@H](C)CC)c1c4cccc1.c12c3=Nc4[n]5c(=Nc6n7[Si]85(n3c(=Nc3[n]8c(=Nc7c5c6cccc5)c5c3cccc5)c2cccc1)(Oc1ccccc1[C@H](C)CC)Oc1ccccc1[C@H](C)CC)c1c4cccc1
• Title of publication: Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π‒π interactions, solubility and disorder and no halogen bonding observed
• Authors of publication: Lessard, Beno\?ît H.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 988 - 994
• a: 10.9239 ± 0.0003 Å
• b: 25.7282 ± 0.0007 Å
• c: 33.2065 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9332.8 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes