Information card for entry 2241736

Structure parameters

• Chemical name: Bis(2-<i>sec</i>-butylphenoxy)(phthalocyanine)silicon
• Formula: C44 H24 I2 N8 O2 Si
• Calculated formula: C44 H24 I2 N8 O2 Si
• SMILES: c12=Nc3[n]4c(=Nc5n6c(N=c7c8ccccc8c8[n]7[Si]46(n1c(=N8)c1ccccc21)(Oc1cc(I)ccc1)Oc1cc(I)ccc1)c1c5cccc1)c1c3cccc1
• 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: 12.6431 ± 0.0006 Å
• b: 19.587 ± 0.001 Å
• c: 7.5403 ± 0.0004 Å
• α: 90°
• β: 103.222 ± 0.001°
• γ: 90°
• Cell volume: 1817.78 ± 0.16 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes