Information card for entry 4508529

Structure parameters

• Common name: 4-methoxyphenoxy-boronsubphthalocyanine
• Chemical name: (4-methoxyphenoxy)(subphthalocyaninato) boron
• Formula: C31 H19 B N6 O2
• Calculated formula: C31 H19 B N6 O2
• SMILES: O(c1ccc(OC)cc1)[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: Utilizing the π-Acidity of Boron Subphthalocyanine To Achieve Novel Solid-State Arrangements
• Authors of publication: Paton, Andrew S.; Morse, Graham E.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5368
• a: 16.4833 ± 0.0004 Å
• b: 8.5514 ± 0.0002 Å
• c: 17.4722 ± 0.0002 Å
• α: 90°
• β: 101.009 ± 0.0013°
• γ: 90°
• Cell volume: 2417.48 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No