Information card for entry 7204262

Structure parameters

• Chemical name: silicon phthalocyanine di(p-t-butylbenzoic acid)
• Formula: C54 H42 N8 O4 Si
• Calculated formula: C54 H42 N8 O4 Si
• SMILES: [Si]123([n]4c5N=c6n1c(=Nc1[n]2c(=Nc2n3c(N=c4c3ccccc53)c3c2cccc3)c2c1cccc2)c1c6cccc1)(OC(=O)c1ccc(cc1)C(C)(C)C)OC(=O)c1ccc(cc1)C(C)(C)C
• Title of publication: Synthesis, structure and optical characterisation of silicon phthalocyanine bis-esters
• Authors of publication: Christopher Farren; Simon FitzGerald; Martin R. Bryce; Andrew Beeby; Andrei S. Batsanov
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 59 - 66
• a: 36.327 ± 0.008 Å
• b: 36.327 ± 0.008 Å
• c: 8.841 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10104 ± 4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No