Information card for entry 4036552

Structure parameters

• Formula: C41 H29 B Fe N6 Si
• Calculated formula: C41 H29 B Fe N6 Si
• SMILES: [Fe]12345678([c]9([cH]8[cH]5[cH]7[cH]19)C#C[B]15[n]7c8=Nc9n5c(N=c5n1c(=Nc7c1c8cccc1)c1ccccc51)c1c9cccc1)[cH]1[cH]6[c]2(C#C[Si](C)(C)C)[cH]4[cH]31
• 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: 8.0159 ± 0.0011 Å
• b: 12.6153 ± 0.0013 Å
• c: 17.649 ± 0.002 Å
• α: 91.609 ± 0.004°
• β: 94.08 ± 0.005°
• γ: 104.775 ± 0.004°
• Cell volume: 1719.4 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No