Information card for entry 4036553

Structure parameters

• Formula: C50 H38 B N7
• Calculated formula: C50 H38 B N7
• SMILES: N1=c2n3c(=Nc4n5c(N=c6[n](c1c1c6cccc1)[B]35C#Cc1ccc(c3c(C#N)c5cccccc5c3)cc1)c1ccccc41)c1c2cccc1.C(CCCC)CC
• Title of publication: Aluminum Chloride Mediated Alkynylation of Boron Subphthalocyanine Chloride Using Trimethylsilyl-Capped Acetylenes.
• Authors of publication: Gotfredsen, Henrik; Jevric, Martyn; Broman, Søren L; Petersen, Anne U.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 1 - 5
• a: 11.5499 ± 0.0018 Å
• b: 13.613 ± 0.002 Å
• c: 13.749 ± 0.002 Å
• α: 72.403 ± 0.006°
• β: 68.708 ± 0.006°
• γ: 83.03 ± 0.006°
• Cell volume: 1919.8 ± 0.5 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No