Information card for entry 4329408

Structure parameters

• Common name: 4-Methylthiophenoxy-boronsubphthalocyanine
• Formula: C31 H19 B N6 S
• Calculated formula: C31 H19 B N6 S
• SMILES: S(c1ccc(cc1)C)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: Aluminum Chloride Activation of Chloro-Boronsubphthalocyanine: a Rapid and Flexible Method for Axial Functionalization with an Expanded Set of Nucleophiles
• Authors of publication: Graham E. Morse; Timothy P. Bender
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6460 - 6467
• a: 10.3506 ± 0.0004 Å
• b: 22.6651 ± 0.0009 Å
• c: 10.7047 ± 0.0003 Å
• α: 90°
• β: 102.582 ± 0.002°
• γ: 90°
• Cell volume: 2450.99 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No