Information card for entry 4027013

Structure parameters

• Formula: C25.5 H16 B Cl N6 O3 S
• Calculated formula: C25.5 H16 B Cl N6 O3 S
• SMILES: S(=O)(=O)(O[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)C.ClCCl
• Title of publication: Pseudohalides of Boron Subphthalocyanine
• Authors of publication: Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2531 - 2536
• a: 20.0996 ± 0.0003 Å
• b: 11.4689 ± 0.0005 Å
• c: 19.5158 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4498.8 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No