Information card for entry 7204264

Structure parameters

• Formula: C54 H42 N8 O8 Si
• Calculated formula: C54 H42 N8 O8 Si
• SMILES: c12=Nc3[n]4[Si]56(n2c(=Nc2[n]5c(=Nc5c7ccccc7c(n65)N=c4c4ccccc34)c3c2cccc3)c2c1cccc2)(OC(=O)CCc1cc(OC)c(cc1)OC)OC(=O)CCc1cc(OC)c(OC)cc1
• 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: 9.73 ± 0.001 Å
• b: 10.118 ± 0.001 Å
• c: 13.58 ± 0.001 Å
• α: 69.94 ± 0.01°
• β: 88.48 ± 0.01°
• γ: 61.66 ± 0.01°
• Cell volume: 1090.2 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No