Information card for entry 4027012

Structure parameters

• Formula: C25 H15 B N6 O3 S
• Calculated formula: C25 H15 B N6 O3 S
• SMILES: S(=O)(=O)(O[B]12n3c4c5ccccc5c3N=c3c5ccccc5c(n13)=Nc1c3ccccc3c([n]21)=N4)C
• 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: 28.6367 ± 0.0011 Å
• b: 10.6211 ± 0.0005 Å
• c: 16.0322 ± 0.0004 Å
• α: 90°
• β: 93.147 ± 0.002°
• γ: 90°
• Cell volume: 4868.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No